[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol

C33H29N5O10 — CID 139061124

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol (PubChem CID 139061124) has the molecular formula C33H29N5O10 and a molecular weight of 655.62 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol
• PubChem CID: 139061124
• Molecular Formula: C33H29N5O10
• Molecular Weight: 655.62 g/mol
• Exact Mass: 655.19
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol
• SMILES: CO.[H]/N=c1\ncn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2[nH]c(=O)[nH]c(=O)c12
• InChI: InChI=1S/C32H25N5O9.CH4O/c33-25-22-26(35-32(42)36-27(22)38)37(17-34-25)28-24(46-31(41)20-14-8-3-9-15-20)23(45-30(40)19-12-6-2-7-13-19)21(44-28)16-43-29(39)18-10-4-1-5-11-18;1-2/h1-15,17,21,23-24,28,33H,16H2,(H2,35,36,38,42);2H,1H3/b33-25-;/t21-,23-,24-,28-;/m1./s1
• InChIKey: PWUIMJPEPFFUDI-LMIZEOFTSA-N
• XLogP: 1.71
• TPSA: 215.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.62
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol (CID 139061124) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol is CO.[H]/N=c1\ncn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2[nH]c(=O)[nH]c(=O)c12.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol?

The InChIKey is PWUIMJPEPFFUDI-LMIZEOFTSA-N. The full InChI is InChI=1S/C32H25N5O9.CH4O/c33-25-22-26(35-32(42)36-27(22)38)37(17-34-25)28-24(46-31(41)20-14-8-3-9-15-20)23(45-30(40)19-12-6-2-7-13-19)21(44-28)16-43-29(39)18-10-4-1-5-11-18;1-2/h1-15,17,21,23-24,28,33H,16H2,(H2,35,36,38,42);2H,1H3/b33-25-;/t21-,23-,24-,28-;/m1./s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol has a molecular weight of 655.62 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol is sourced from PubChem (CID 139061124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).