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

C42H70N9O12P — CID 170587085

About [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(4-amino-2-oxopyrimidin-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-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate (PubChem CID 170587085) has the molecular formula C42H70N9O12P and a molecular weight of 924.05 g/mol. Its IUPAC name is [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(4-amino-2-oxopyrimidin-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-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
• PubChem CID: 170587085
• Molecular Formula: C42H70N9O12P
• Molecular Weight: 924.05 g/mol
• Exact Mass: 923.49
• IUPAC Name: [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(4-amino-2-oxopyrimidin-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(N)nc2=O)O[C@@H]1COC
• InChI: InChI=1S/C42H70N9O12P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-49(32(52)24-28-30(26-57-2)62-39(34(28)58-3)50-23-21-31(43)46-42(50)54)25-29-35(63-64(55,56)60-5)36(59-4)40(61-29)51-27-45-33-37(51)47-41(44)48-38(33)53/h21,23,27-30,34-36,39-40H,6-20,22,24-26H2,1-5H3,(H,55,56)(H2,43,46,54)(H3,44,47,48,53)/t28?,29-,30-,34?,35?,36?,39-,40-/m1/s1
• InChIKey: SXBZRAMGJUZOCC-OBXARPMESA-N
• XLogP: 4.85
• TPSA: 272.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.05
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-(4-amino-2-oxopyrimidin-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-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate (CID 170587085) is [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[(2S,5R)-5-(4-amino-2-oxopyrimidin-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-(4-amino-2-oxopyrimidin-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-(4-amino-2-oxopyrimidin-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(N)nc2=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-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate?

The InChIKey is SXBZRAMGJUZOCC-OBXARPMESA-N. The full InChI is InChI=1S/C42H70N9O12P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-49(32(52)24-28-30(26-57-2)62-39(34(28)58-3)50-23-21-31(43)46-42(50)54)25-29-35(63-64(55,56)60-5)36(59-4)40(61-29)51-27-45-33-37(51)47-41(44)48-38(33)53/h21,23,27-30,34-36,39-40H,6-20,22,24-26H2,1-5H3,(H,55,56)(H2,43,46,54)(H3,44,47,48,53)/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-(4-amino-2-oxopyrimidin-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-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 924.05 g/mol, XLogP of 4.85, 29 rotatable bonds, 4 hydrogen bond donors, and 18 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-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 170587085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).