2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

C32H43N7O13S2 — CID 155261074

About 2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 155261074) has the molecular formula C32H43N7O13S2 and a molecular weight of 797.87 g/mol. Its IUPAC name is 2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
• PubChem CID: 155261074
• Molecular Formula: C32H43N7O13S2
• Molecular Weight: 797.87 g/mol
• Exact Mass: 797.24
• IUPAC Name: 2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
• SMILES: CC(C)(CCCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)SSCCC(=O)NC#Cc1cn(C2CC(O)C(CCO)O2)c2nc(N)[nH]c(=O)c12
• InChI: InChI=1S/C32H43N7O13S2/c1-32(2,8-3-4-22(43)35-17(12-24(44)45)28(48)36-18(30(50)51)13-25(46)47)54-53-11-7-21(42)34-9-5-16-15-39(23-14-19(41)20(52-23)6-10-40)27-26(16)29(49)38-31(33)37-27/h15,17-20,23,40-41H,3-4,6-8,10-14H2,1-2H3,(H,34,42)(H,35,43)(H,36,48)(H,44,45)(H,46,47)(H,50,51)(H3,33,37,38,49)
• InChIKey: OIULZZJMDXTSBP-UHFFFAOYSA-N
• XLogP: -0.51
• TPSA: 325.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.87
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 155261074) is 2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is CC(C)(CCCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)SSCCC(=O)NC#Cc1cn(C2CC(O)C(CCO)O2)c2nc(N)[nH]c(=O)c12.

What is the InChIKey of 2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?

The InChIKey is OIULZZJMDXTSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O13S2/c1-32(2,8-3-4-22(43)35-17(12-24(44)45)28(48)36-18(30(50)51)13-25(46)47)54-53-11-7-21(42)34-9-5-16-15-39(23-14-19(41)20(52-23)6-10-40)27-26(16)29(49)38-31(33)37-27/h15,17-20,23,40-41H,3-4,6-8,10-14H2,1-2H3,(H,34,42)(H,35,43)(H,36,48)(H,44,45)(H,46,47)(H,50,51)(H3,33,37,38,49).

What are the key properties of 2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?

2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 797.87 g/mol, XLogP of -0.51, 20 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-[[3-[2-[2-amino-7-[4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynylamino]-3-oxopropyl]disulfanyl]-5-methylhexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 155261074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).