[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate

C34H45N15O16P2 — CID 154606221

About [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate

[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate (PubChem CID 154606221) has the molecular formula C34H45N15O16P2 and a molecular weight of 981.77 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate
• PubChem CID: 154606221
• Molecular Formula: C34H45N15O16P2
• Molecular Weight: 981.77 g/mol
• Exact Mass: 981.26
• IUPAC Name: [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate
• SMILES: COC1[C@@H](C)[C@@H](COP(=O)(O)O[C@@H]2C(CO)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@@H]2C(OC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2C)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C34H45N15O16P2/c1-12-15(62-31(20(12)57-3)49-11-42-19-27(49)44-34(37)46-29(19)52)6-59-67(55,56)65-22-14(5-50)30(48-10-41-18-26(48)43-33(36)45-28(18)51)63-16(22)7-60-66(53,54)64-21-13(2)61-32(23(21)58-4)47-9-40-17-24(35)38-8-39-25(17)47/h8-16,20-23,30-32,50H,5-7H2,1-4H3,(H,53,54)(H,55,56)(H2,35,38,39)(H3,36,43,45,51)(H3,37,44,46,52)/t12-,13+,14?,15+,16+,20?,21-,22+,23?,30+,31+,32+/m0/s1
• InChIKey: KHCLOKDJZJOFOU-BRUUOFJYSA-N
• XLogP: -1.17
• TPSA: 426.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.77
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate (CID 154606221) is [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate is COC1[C@@H](C)[C@@H](COP(=O)(O)O[C@@H]2C(CO)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@@H]2C(OC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2C)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate?

The InChIKey is KHCLOKDJZJOFOU-BRUUOFJYSA-N. The full InChI is InChI=1S/C34H45N15O16P2/c1-12-15(62-31(20(12)57-3)49-11-42-19-27(49)44-34(37)46-29(19)52)6-59-67(55,56)65-22-14(5-50)30(48-10-41-18-26(48)43-33(36)45-28(18)51)63-16(22)7-60-66(53,54)64-21-13(2)61-32(23(21)58-4)47-9-40-17-24(35)38-8-39-25(17)47/h8-16,20-23,30-32,50H,5-7H2,1-4H3,(H,53,54)(H,55,56)(H2,35,38,39)(H3,36,43,45,51)(H3,37,44,46,52)/t12-,13+,14?,15+,16+,20?,21-,22+,23?,30+,31+,32+/m0/s1.

What are the key properties of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate?

[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate has a molecular weight of 981.77 g/mol, XLogP of -1.17, 16 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(hydroxymethyl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 154606221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).