2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C25H33N5O9 — CID 136608681

About 2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 136608681) has the molecular formula C25H33N5O9 and a molecular weight of 547.57 g/mol. Its IUPAC name is 2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 136608681
• Molecular Formula: C25H33N5O9
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.23
• IUPAC Name: 2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: COc1cc(C(OCc2cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c3nc(N)[nH]c(=O)c23)C(C)(C)C)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C25H33N5O9/c1-25(2,3)21(13-6-16(36-4)17(37-5)7-14(13)30(34)35)38-11-12-9-29(19-8-15(32)18(10-31)39-19)22-20(12)23(33)28-24(26)27-22/h6-7,9,15,18-19,21,31-32H,8,10-11H2,1-5H3,(H3,26,27,28,33)/t15-,18-,19-,21?/m1/s1
• InChIKey: AVZYRPSFUCJANG-SXQAMMNBSA-N
• XLogP: 2.18
• TPSA: 197.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 136608681) is 2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is COc1cc(C(OCc2cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c3nc(N)[nH]c(=O)c23)C(C)(C)C)c([N+](=O)[O-])cc1OC.

What is the InChIKey of 2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is AVZYRPSFUCJANG-SXQAMMNBSA-N. The full InChI is InChI=1S/C25H33N5O9/c1-25(2,3)21(13-6-16(36-4)17(37-5)7-14(13)30(34)35)38-11-12-9-29(19-8-15(32)18(10-31)39-19)22-20(12)23(33)28-24(26)27-22/h6-7,9,15,18-19,21,31-32H,8,10-11H2,1-5H3,(H3,26,27,28,33)/t15-,18-,19-,21?/m1/s1.

What are the key properties of 2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 547.57 g/mol, XLogP of 2.18, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136608681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).