9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one

C14H18N5O8P — CID 137286147

About 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one

9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one (PubChem CID 137286147) has the molecular formula C14H18N5O8P and a molecular weight of 415.30 g/mol. Its IUPAC name is 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one
• PubChem CID: 137286147
• Molecular Formula: C14H18N5O8P
• Molecular Weight: 415.30 g/mol
• Exact Mass: 415.09
• IUPAC Name: 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one
• SMILES: CC(C)C(=O)c1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
• InChI: InChI=1S/C14H18N5O8P/c1-4(2)7(20)11-16-6-10(17-14(15)18-12(6)22)19(11)13-8(21)9-5(26-13)3-25-28(23,24)27-9/h4-5,8-9,13,21H,3H2,1-2H3,(H,23,24)(H3,15,17,18,22)/t5-,8-,9-,13-/m1/s1
• InChIKey: UQRMVXBTWIGTPL-FITJORAGSA-N
• XLogP: -0.69
• TPSA: 191.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.30
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one?

The IUPAC name of 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one (CID 137286147) is 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one.

What is the SMILES notation for 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one?

The canonical SMILES for 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one is CC(C)C(=O)c1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O.

What is the InChIKey of 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one?

The InChIKey is UQRMVXBTWIGTPL-FITJORAGSA-N. The full InChI is InChI=1S/C14H18N5O8P/c1-4(2)7(20)11-16-6-10(17-14(15)18-12(6)22)19(11)13-8(21)9-5(26-13)3-25-28(23,24)27-9/h4-5,8-9,13,21H,3H2,1-2H3,(H,23,24)(H3,15,17,18,22)/t5-,8-,9-,13-/m1/s1.

What are the key properties of 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one?

9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one has a molecular weight of 415.30 g/mol, XLogP of -0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one is sourced from PubChem (CID 137286147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).