9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one

C13H16N5O6PS — CID 137108859

About 9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one

9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one (PubChem CID 137108859) has the molecular formula C13H16N5O6PS and a molecular weight of 401.34 g/mol. Its IUPAC name is 9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
• PubChem CID: 137108859
• Molecular Formula: C13H16N5O6PS
• Molecular Weight: 401.34 g/mol
• Exact Mass: 401.06
• IUPAC Name: 9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
• SMILES: C=CCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O1
• InChI: InChI=1S/C13H16N5O6PS/c1-2-3-21-25(26)22-4-6-9(24-25)8(19)12(23-6)18-5-15-7-10(18)16-13(14)17-11(7)20/h2,5-6,8-9,12,19H,1,3-4H2,(H3,14,16,17,20)/t6-,8?,9?,12-,25?/m1/s1
• InChIKey: OIYYNKDRCGTJJC-CYQRIJMASA-N
• XLogP: -0.20
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.34
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one?

The IUPAC name of 9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one (CID 137108859) is 9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one.

What is the SMILES notation for 9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one?

The canonical SMILES for 9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one is C=CCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O1.

What is the InChIKey of 9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one?

The InChIKey is OIYYNKDRCGTJJC-CYQRIJMASA-N. The full InChI is InChI=1S/C13H16N5O6PS/c1-2-3-21-25(26)22-4-6-9(24-25)8(19)12(23-6)18-5-15-7-10(18)16-13(14)17-11(7)20/h2,5-6,8-9,12,19H,1,3-4H2,(H3,14,16,17,20)/t6-,8?,9?,12-,25?/m1/s1.

What are the key properties of 9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one?

9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one has a molecular weight of 401.34 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one is sourced from PubChem (CID 137108859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).