[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate

C42H69N8O13P — CID 170587052

About [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate

[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate (PubChem CID 170587052) has the molecular formula C42H69N8O13P and a molecular weight of 925.03 g/mol. Its IUPAC name is [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
• PubChem CID: 170587052
• Molecular Formula: C42H69N8O13P
• Molecular Weight: 925.03 g/mol
• Exact Mass: 924.47
• IUPAC Name: [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCN(C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(OC)C1OP(=O)(O)OC)C(=O)CC1C(OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC
• InChI: InChI=1S/C42H69N8O13P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-48(32(52)24-28-30(26-57-2)62-39(34(28)58-3)49-23-21-31(51)45-42(49)54)25-29-35(63-64(55,56)60-5)36(59-4)40(61-29)50-27-44-33-37(50)46-41(43)47-38(33)53/h21,23,27-30,34-36,39-40H,6-20,22,24-26H2,1-5H3,(H,55,56)(H,45,51,54)(H3,43,46,47,53)/t28?,29-,30-,34?,35?,36?,39-,40-/m1/s1
• InChIKey: JUTDRTDJUAMCAS-OBXARPMESA-N
• XLogP: 4.56
• TPSA: 266.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.03
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate?

The IUPAC name of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate (CID 170587052) is [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate?

The canonical SMILES for [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate is CCCCCCCCCCCCCCCCCN(C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(OC)C1OP(=O)(O)OC)C(=O)CC1C(OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC.

What is the InChIKey of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate?

The InChIKey is JUTDRTDJUAMCAS-OBXARPMESA-N. The full InChI is InChI=1S/C42H69N8O13P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-48(32(52)24-28-30(26-57-2)62-39(34(28)58-3)49-23-21-31(51)45-42(49)54)25-29-35(63-64(55,56)60-5)36(59-4)40(61-29)50-27-44-33-37(50)46-41(43)47-38(33)53/h21,23,27-30,34-36,39-40H,6-20,22,24-26H2,1-5H3,(H,55,56)(H,45,51,54)(H3,43,46,47,53)/t28?,29-,30-,34?,35?,36?,39-,40-/m1/s1.

What are the key properties of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate?

[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 925.03 g/mol, XLogP of 4.56, 29 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 170587052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).