2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

C40H61N10O29P3S2 — CID 89140296

IUPAC2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OCn1cc(C#CCNC(=O)CCSSCC(N)C(=O)NCCCCCC(=O)NC(CC(=O)NC(CC(=O)NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)c(N)nc1=O
InChIInChI=1S/C40H61N10O29P3S2/c1-20(51)27(17-77-81(72,73)79-82(74,75)78-80(69,70)71)76-19-50-16-21(34(42)49-40(50)68)6-5-10-43-28(52)8-11-83-84-18-22(41)35(59)44-9-4-2-3-7-29(53)45-23(36(60)61)12-30(54)46-24(37(62)63)13-31(55)47-25(38(64)65)14-32(56)48-26(39(66)67)15-33(57)58/h16,20,22-27,51H,2-4,7-15,17-19,41H2,1H3,(H,43,52)(H,44,59)(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,72,73)(H,74,75)(H2,42,49,68)(H2,69,70,71)
InChIKeyCWUOXBHICKIITB-UHFFFAOYSA-N
MW1303.02 g/mol
LogP-4.94
Rot. Bonds41

About 2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 89140296) has the molecular formula C40H61N10O29P3S2 and a molecular weight of 1303.02 g/mol. Its IUPAC name is 2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
PubChem CID89140296
Molecular FormulaC40H61N10O29P3S2
Molecular Weight1303.02 g/mol
Exact Mass1302.23
IUPAC Name2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OCn1cc(C#CCNC(=O)CCSSCC(N)C(=O)NCCCCCC(=O)NC(CC(=O)NC(CC(=O)NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)c(N)nc1=O
InChIInChI=1S/C40H61N10O29P3S2/c1-20(51)27(17-77-81(72,73)79-82(74,75)78-80(69,70)71)76-19-50-16-21(34(42)49-40(50)68)6-5-10-43-28(52)8-11-83-84-18-22(41)35(59)44-9-4-2-3-7-29(53)45-23(36(60)61)12-30(54)46-24(37(62)63)13-31(55)47-25(38(64)65)14-32(56)48-26(39(66)67)15-33(57)58/h16,20,22-27,51H,2-4,7-15,17-19,41H2,1H3,(H,43,52)(H,44,59)(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,72,73)(H,74,75)(H2,42,49,68)(H2,69,70,71)
InChIKeyCWUOXBHICKIITB-UHFFFAOYSA-N
XLogP-4.94
TPSA637.31 Ų
H-Bond Donors18
H-Bond Acceptors26
Rotatable Bonds41
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.02
LogP ≤ 5-4.94
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

[[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89140241
2-[6-[[3-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid
CID 157068079
2-[[9-amino-10-[[7-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid
CID 158736491
2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid
CID 159063994
2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 155261206
2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid
CID 158431801
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid
CID 159748201
2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid
CID 159062493
[[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487839
[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 58932123
3-(1-carboxypropylcarbamoyl)-9-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-5-oxononanoic acid
CID 157228715
1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
CID 91573886

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 89140296) is 2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OCn1cc(C#CCNC(=O)CCSSCC(N)C(=O)NCCCCCC(=O)NC(CC(=O)NC(CC(=O)NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)c(N)nc1=O.
What is the InChIKey of 2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The InChIKey is CWUOXBHICKIITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N10O29P3S2/c1-20(51)27(17-77-81(72,73)79-82(74,75)78-80(69,70)71)76-19-50-16-21(34(42)49-40(50)68)6-5-10-43-28(52)8-11-83-84-18-22(41)35(59)44-9-4-2-3-7-29(53)45-23(36(60)61)12-30(54)46-24(37(62)63)13-31(55)47-25(38(64)65)14-32(56)48-26(39(66)67)15-33(57)58/h16,20,22-27,51H,2-4,7-15,17-19,41H2,1H3,(H,43,52)(H,44,59)(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,72,73)(H,74,75)(H2,42,49,68)(H2,69,70,71).
What are the key properties of 2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 1303.02 g/mol, XLogP of -4.94, 41 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 89140296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).