[(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate

C29H46N9O12P — CID 177291513

About [(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate

[(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate (PubChem CID 177291513) has the molecular formula C29H46N9O12P and a molecular weight of 743.71 g/mol. Its IUPAC name is [(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate
• PubChem CID: 177291513
• Molecular Formula: C29H46N9O12P
• Molecular Weight: 743.71 g/mol
• Exact Mass: 743.30
• IUPAC Name: [(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate
• SMILES: COC1C(OP(=O)(O)OC(C)C)[C@@H](CNC(=O)CC2C(OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COC(C)C)O[C@H]1n1cnc2c1NC(N)=NC2N
• InChI: InChI=1S/C29H46N9O12P/c1-13(2)46-11-17-15(21(44-5)26(48-17)37-8-7-18(39)34-29(37)41)9-19(40)32-10-16-22(50-51(42,43)49-14(3)4)23(45-6)27(47-16)38-12-33-20-24(30)35-28(31)36-25(20)38/h7-8,12-17,21-24,26-27H,9-11,30H2,1-6H3,(H,32,40)(H,42,43)(H3,31,35,36)(H,34,39,41)/t15?,16-,17-,21?,22?,23?,24?,26-,27-/m1/s1
• InChIKey: CECZPILAWWCZLR-JZHJROOBSA-N
• XLogP: -0.59
• TPSA: 280.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.71
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate?

The IUPAC name of [(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate (CID 177291513) is [(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate?

The canonical SMILES for [(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate is COC1C(OP(=O)(O)OC(C)C)[C@@H](CNC(=O)CC2C(OC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COC(C)C)O[C@H]1n1cnc2c1NC(N)=NC2N.

What is the InChIKey of [(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate?

The InChIKey is CECZPILAWWCZLR-JZHJROOBSA-N. The full InChI is InChI=1S/C29H46N9O12P/c1-13(2)46-11-17-15(21(44-5)26(48-17)37-8-7-18(39)34-29(37)41)9-19(40)32-10-16-22(50-51(42,43)49-14(3)4)23(45-6)27(47-16)38-12-33-20-24(30)35-28(31)36-25(20)38/h7-8,12-17,21-24,26-27H,9-11,30H2,1-6H3,(H,32,40)(H,42,43)(H3,31,35,36)(H,34,39,41)/t15?,16-,17-,21?,22?,23?,24?,26-,27-/m1/s1.

What are the key properties of [(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate?

[(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate has a molecular weight of 743.71 g/mol, XLogP of -0.59, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate is sourced from PubChem (CID 177291513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).