[(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate

C22H28N9O12P — CID 144545342

About [(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate

[(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 144545342) has the molecular formula C22H28N9O12P and a molecular weight of 641.49 g/mol. Its IUPAC name is [(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 144545342
• Molecular Formula: C22H28N9O12P
• Molecular Weight: 641.49 g/mol
• Exact Mass: 641.16
• IUPAC Name: [(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc(N)nc2=O)CC1OC(C)=O
• InChI: InChI=1S/C22H28N9O12P/c1-9(32)38-5-13-12(4-15(41-13)30-7-25-17-18(30)27-21(24)28-19(17)34)43-44(36,37)39-6-14-11(40-10(2)33)3-16(42-14)31-8-26-20(23)29-22(31)35/h7-8,11-16H,3-6H2,1-2H3,(H,36,37)(H2,23,29,35)(H3,24,27,28,34)/t11?,12?,13-,14-,15-,16-/m1/s1
• InChIKey: UMDYLIPGKQQCNT-XJIVYGFWSA-N
• XLogP: -1.49
• TPSA: 290.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.49
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate (CID 144545342) is [(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc(N)nc2=O)CC1OC(C)=O.

What is the InChIKey of [(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?

The InChIKey is UMDYLIPGKQQCNT-XJIVYGFWSA-N. The full InChI is InChI=1S/C22H28N9O12P/c1-9(32)38-5-13-12(4-15(41-13)30-7-25-17-18(30)27-21(24)28-19(17)34)43-44(36,37)39-6-14-11(40-10(2)33)3-16(42-14)31-8-26-20(23)29-22(31)35/h7-8,11-16H,3-6H2,1-2H3,(H,36,37)(H2,23,29,35)(H3,24,27,28,34)/t11?,12?,13-,14-,15-,16-/m1/s1.

What are the key properties of [(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?

[(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 641.49 g/mol, XLogP of -1.49, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 144545342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).