[[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C54H70N7O23P3 — CID 121487692

IUPAC[[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=C(CCCCCNC(=O)CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)NCCCCCC(=O)NCCCCCC(=O)N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C54H70N7O23P3/c62-35-18-21-38-42(30-35)80-43-31-36(63)19-22-39(43)54(38)40-29-34(17-20-37(40)52(70)82-54)51(69)58-27-12-3-7-15-47(66)56-25-10-1-5-13-45(64)55-24-9-2-6-14-46(65)57-26-11-4-8-16-48(67)59-41-32-50(61-28-23-49(68)60-53(61)71)81-44(41)33-79-86(75,76)84-87(77,78)83-85(72,73)74/h17-23,28-31,41,44,50,62-63H,1-16,24-27,32-33H2,(H,55,64)(H,56,66)(H,57,65)(H,58,69)(H,59,67)(H,75,76)(H,77,78)(H,60,68,71)(H2,72,73,74)/t41-,44+,50+/m0/s1
InChIKeyRDXLXSOTKMCHGK-JUACTXFYSA-N
MW1278.10 g/mol
LogP4.65
Rot. Bonds34

About [[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121487692) has the molecular formula C54H70N7O23P3 and a molecular weight of 1278.10 g/mol. Its IUPAC name is [[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID121487692
Molecular FormulaC54H70N7O23P3
Molecular Weight1278.10 g/mol
Exact Mass1277.37
IUPAC Name[[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=C(CCCCCNC(=O)CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)NCCCCCC(=O)NCCCCCC(=O)N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C54H70N7O23P3/c62-35-18-21-38-42(30-35)80-43-31-36(63)19-22-39(43)54(38)40-29-34(17-20-37(40)52(70)82-54)51(69)58-27-12-3-7-15-47(66)56-25-10-1-5-13-45(64)55-24-9-2-6-14-46(65)57-26-11-4-8-16-48(67)59-41-32-50(61-28-23-49(68)60-53(61)71)81-44(41)33-79-86(75,76)84-87(77,78)83-85(72,73)74/h17-23,28-31,41,44,50,62-63H,1-16,24-27,32-33H2,(H,55,64)(H,56,66)(H,57,65)(H,58,69)(H,59,67)(H,75,76)(H,77,78)(H,60,68,71)(H2,72,73,74)/t41-,44+,50+/m0/s1
InChIKeyRDXLXSOTKMCHGK-JUACTXFYSA-N
XLogP4.65
TPSA445.40 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.10
LogP ≤ 54.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487641
[[(2R,3S,4R,5R)-5-[5-[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]butylamino]-3-oxo-1,2,4-triazin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10312915
[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-sulfanylideneethyl]amino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487801
N-(5-aminopentyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 155291841
[[(3R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174078762
[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126586763
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029
[[(2R,3S,5R)-5-[5-[2-[6-(6-aminohexanoylamino)hexylamino]-2-oxoethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11216354
3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 154578233
N-[6-[3-[4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynylamino]-6-oxohexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 10290453
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 118047662
[hydroxy-[[(3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 126698889

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121487692) is [[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=C(CCCCCNC(=O)CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)NCCCCCC(=O)NCCCCCC(=O)N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is RDXLXSOTKMCHGK-JUACTXFYSA-N. The full InChI is InChI=1S/C54H70N7O23P3/c62-35-18-21-38-42(30-35)80-43-31-36(63)19-22-39(43)54(38)40-29-34(17-20-37(40)52(70)82-54)51(69)58-27-12-3-7-15-47(66)56-25-10-1-5-13-45(64)55-24-9-2-6-14-46(65)57-26-11-4-8-16-48(67)59-41-32-50(61-28-23-49(68)60-53(61)71)81-44(41)33-79-86(75,76)84-87(77,78)83-85(72,73)74/h17-23,28-31,41,44,50,62-63H,1-16,24-27,32-33H2,(H,55,64)(H,56,66)(H,57,65)(H,58,69)(H,59,67)(H,75,76)(H,77,78)(H,60,68,71)(H2,72,73,74)/t41-,44+,50+/m0/s1.
What are the key properties of [[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1278.10 g/mol, XLogP of 4.65, 34 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,5R)-3-[6-[6-[6-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121487692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).