[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate

C48H51N7O22P4-4 — CID 58932124

IUPAC[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate
SMILESCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]1CC[C@H](n2cc(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3c(N)ncnc32)O1
InChIInChI=1S/C48H55N7O22P4/c1-71-78(63,64)75-80(67,68)77-81(69,70)76-79(65,66)72-27-33-15-19-42(73-33)55-26-30(43-45(49)53-28-54-46(43)55)9-8-22-51-41(59)11-4-2-6-20-50-40(58)10-5-3-7-21-52-47(60)29-12-16-34(37(23-29)48(61)62)44-35-17-13-31(56)24-38(35)74-39-25-32(57)14-18-36(39)44/h12-14,16-18,23-26,28,33,42,56H,2-7,10-11,15,19-22,27H2,1H3,(H,50,58)(H,51,59)(H,52,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,49,53,54)/p-4/t33-,42+/m0/s1
InChIKeyYAMUTJKPAAUHEU-GFRJDYCWSA-J
MW1201.86 g/mol
LogP3.69
Rot. Bonds27

About [[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate

[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 58932124) has the molecular formula C48H51N7O22P4-4 and a molecular weight of 1201.86 g/mol. Its IUPAC name is [[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate
PubChem CID58932124
Molecular FormulaC48H51N7O22P4-4
Molecular Weight1201.86 g/mol
Exact Mass1201.21
IUPAC Name[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate
SMILESCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]1CC[C@H](n2cc(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3c(N)ncnc32)O1
InChIInChI=1S/C48H55N7O22P4/c1-71-78(63,64)75-80(67,68)77-81(69,70)76-79(65,66)72-27-33-15-19-42(73-33)55-26-30(43-45(49)53-28-54-46(43)55)9-8-22-51-41(59)11-4-2-6-20-50-40(58)10-5-3-7-21-52-47(60)29-12-16-34(37(23-29)48(61)62)44-35-17-13-31(56)24-38(35)74-39-25-32(57)14-18-36(39)44/h12-14,16-18,23-26,28,33,42,56H,2-7,10-11,15,19-22,27H2,1H3,(H,50,58)(H,51,59)(H,52,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,49,53,54)/p-4/t33-,42+/m0/s1
InChIKeyYAMUTJKPAAUHEU-GFRJDYCWSA-J
XLogP3.69
TPSA447.67 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.86
LogP ≤ 53.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate?
The IUPAC name of [[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate (CID 58932124) is [[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate is COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]1CC[C@H](n2cc(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3c(N)ncnc32)O1.
What is the InChIKey of [[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate?
The InChIKey is YAMUTJKPAAUHEU-GFRJDYCWSA-J. The full InChI is InChI=1S/C48H55N7O22P4/c1-71-78(63,64)75-80(67,68)77-81(69,70)76-79(65,66)72-27-33-15-19-42(73-33)55-26-30(43-45(49)53-28-54-46(43)55)9-8-22-51-41(59)11-4-2-6-20-50-40(58)10-5-3-7-21-52-47(60)29-12-16-34(37(23-29)48(61)62)44-35-17-13-31(56)24-38(35)74-39-25-32(57)14-18-36(39)44/h12-14,16-18,23-26,28,33,42,56H,2-7,10-11,15,19-22,27H2,1H3,(H,50,58)(H,51,59)(H,52,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,49,53,54)/p-4/t33-,42+/m0/s1.
What are the key properties of [[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate?
[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 1201.86 g/mol, XLogP of 3.69, 27 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 58932124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).