[3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate

C97H147N22O33P5S2 — CID 118881778

IUPAC[3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate
SMILES[H]/N=C(\N)NCCCC(CCCN=C(N)N)(CCN/C(N)=N/[H])COCC(COP(=O)(O)OCCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)OP(=O)(O)OCC(C)(COP(=O)(O)OCCCCCCO)COP(=O)(O)OC(COCC(CCCN=C(N)N)(CCCN/C(N)=N/[H])CCN/C(N)=N/[H])COP(=O)(O)OCCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C97H147N22O33P5S2/c1-93(58-144-155(131,132)141-47-13-7-4-10-44-120,59-145-156(133,134)151-69(54-137-61-94(34-42-114-89(106)107,30-14-38-110-85(98)99)31-15-39-111-86(100)101)56-142-153(127,128)139-45-11-5-2-8-36-116-91(158)118-63-18-24-73-71(48-63)83(125)149-96(73)75-26-20-65(121)50-79(75)147-80-51-66(122)21-27-76(80)96)60-146-157(135,136)152-70(55-138-62-95(35-43-115-90(108)109,32-16-40-112-87(102)103)33-17-41-113-88(104)105)57-143-154(129,130)140-46-12-6-3-9-37-117-92(159)119-64-19-25-74-72(49-64)84(126)150-97(74)77-28-22-67(123)52-81(77)148-82-53-68(124)23-29-78(82)97/h18-29,48-53,69-70,120-124H,2-17,30-47,54-62H2,1H3,(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H4,98,99,110)(H4,100,101,111)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H2,116,118,158)(H2,117,119,159)
InChIKeyHVZJWJWZASSPBJ-UHFFFAOYSA-N
MW2368.37 g/mol
LogP9.39
Rot. Bonds74

About [3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate

[3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate (PubChem CID 118881778) has the molecular formula C97H147N22O33P5S2 and a molecular weight of 2368.37 g/mol. Its IUPAC name is [3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate.

Molecular Properties

Compound Name[3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate
PubChem CID118881778
Molecular FormulaC97H147N22O33P5S2
Molecular Weight2368.37 g/mol
Exact Mass2366.86
IUPAC Name[3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate
SMILES[H]/N=C(\N)NCCCC(CCCN=C(N)N)(CCN/C(N)=N/[H])COCC(COP(=O)(O)OCCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)OP(=O)(O)OCC(C)(COP(=O)(O)OCCCCCCO)COP(=O)(O)OC(COCC(CCCN=C(N)N)(CCCN/C(N)=N/[H])CCN/C(N)=N/[H])COP(=O)(O)OCCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C97H147N22O33P5S2/c1-93(58-144-155(131,132)141-47-13-7-4-10-44-120,59-145-156(133,134)151-69(54-137-61-94(34-42-114-89(106)107,30-14-38-110-85(98)99)31-15-39-111-86(100)101)56-142-153(127,128)139-45-11-5-2-8-36-116-91(158)118-63-18-24-73-71(48-63)83(125)149-96(73)75-26-20-65(121)50-79(75)147-80-51-66(122)21-27-76(80)96)60-146-157(135,136)152-70(55-138-62-95(35-43-115-90(108)109,32-16-40-112-87(102)103)33-17-41-113-88(104)105)57-143-154(129,130)140-46-12-6-3-9-37-117-92(159)119-64-19-25-74-72(49-64)84(126)150-97(74)77-28-22-67(123)52-81(77)148-82-53-68(124)23-29-78(82)97/h18-29,48-53,69-70,120-124H,2-17,30-47,54-62H2,1H3,(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H4,98,99,110)(H4,100,101,111)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H2,116,118,158)(H2,117,119,159)
InChIKeyHVZJWJWZASSPBJ-UHFFFAOYSA-N
XLogP9.39
TPSA893.99 Ų
H-Bond Donors30
H-Bond Acceptors36
Rotatable Bonds74
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002368.37
LogP ≤ 59.39
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate?
The IUPAC name of [3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate (CID 118881778) is [3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate.
What is the SMILES notation for [3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate?
The canonical SMILES for [3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate is [H]/N=C(\N)NCCCC(CCCN=C(N)N)(CCN/C(N)=N/[H])COCC(COP(=O)(O)OCCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)OP(=O)(O)OCC(C)(COP(=O)(O)OCCCCCCO)COP(=O)(O)OC(COCC(CCCN=C(N)N)(CCCN/C(N)=N/[H])CCN/C(N)=N/[H])COP(=O)(O)OCCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of [3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate?
The InChIKey is HVZJWJWZASSPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H147N22O33P5S2/c1-93(58-144-155(131,132)141-47-13-7-4-10-44-120,59-145-156(133,134)151-69(54-137-61-94(34-42-114-89(106)107,30-14-38-110-85(98)99)31-15-39-111-86(100)101)56-142-153(127,128)139-45-11-5-2-8-36-116-91(158)118-63-18-24-73-71(48-63)83(125)149-96(73)75-26-20-65(121)50-79(75)147-80-51-66(122)21-27-76(80)96)60-146-157(135,136)152-70(55-138-62-95(35-43-115-90(108)109,32-16-40-112-87(102)103)33-17-41-113-88(104)105)57-143-154(129,130)140-46-12-6-3-9-37-117-92(159)119-64-19-25-74-72(49-64)84(126)150-97(74)77-28-22-67(123)52-81(77)148-82-53-68(124)23-29-78(82)97/h18-29,48-53,69-70,120-124H,2-17,30-47,54-62H2,1H3,(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H4,98,99,110)(H4,100,101,111)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H2,116,118,158)(H2,117,119,159).
What are the key properties of [3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate?
[3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate has a molecular weight of 2368.37 g/mol, XLogP of 9.39, 74 rotatable bonds, 30 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-2-[[2-[[[1-[2-(2-carbamimidamidoethyl)-2-(3-carbamimidamidopropyl)-5-(diaminomethylideneamino)pentoxy]-3-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-[hydroxy(6-hydroxyhexoxy)phosphoryl]oxy-2-methylpropoxy]-hydroxyphosphoryl]oxypropyl] 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexyl hydrogen phosphate is sourced from PubChem (CID 118881778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).