[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate

C25H38N5O8P — CID 51354618

About [(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate

[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate (PubChem CID 51354618) has the molecular formula C25H38N5O8P and a molecular weight of 567.58 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate
• PubChem CID: 51354618
• Molecular Formula: C25H38N5O8P
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.25
• IUPAC Name: [(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate
• SMILES: C#CCCCNC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C25H38N5O8P/c1-7-8-9-13-27-25(33)35-16-19-21(38-39(36-15-10-12-26)30(17(2)3)18(4)5)22(34-6)23(37-19)29-14-11-20(31)28-24(29)32/h1,11,14,17-19,21-23H,8-10,13,15-16H2,2-6H3,(H,27,33)(H,28,31,32)/t19-,21-,22-,23-,39?/m1/s1
• InChIKey: XPMQKMGNIPXHCW-WBJSAMKPSA-N
• XLogP: 2.25
• TPSA: 157.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate?

The IUPAC name of [(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate (CID 51354618) is [(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate.

What is the SMILES notation for [(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate?

The canonical SMILES for [(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate is C#CCCCNC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of [(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate?

The InChIKey is XPMQKMGNIPXHCW-WBJSAMKPSA-N. The full InChI is InChI=1S/C25H38N5O8P/c1-7-8-9-13-27-25(33)35-16-19-21(38-39(36-15-10-12-26)30(17(2)3)18(4)5)22(34-6)23(37-19)29-14-11-20(31)28-24(29)32/h1,11,14,17-19,21-23H,8-10,13,15-16H2,2-6H3,(H,27,33)(H,28,31,32)/t19-,21-,22-,23-,39?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate?

[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate has a molecular weight of 567.58 g/mol, XLogP of 2.25, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate is sourced from PubChem (CID 51354618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).