methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate

C16H22N5O9PS — CID 159328877

About methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate

methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate (PubChem CID 159328877) has the molecular formula C16H22N5O9PS and a molecular weight of 491.42 g/mol. Its IUPAC name is methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate
• PubChem CID: 159328877
• Molecular Formula: C16H22N5O9PS
• Molecular Weight: 491.42 g/mol
• Exact Mass: 491.09
• IUPAC Name: methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate
• SMILES: COC(=O)CCCCSc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1OC2COP(=O)(O)O[C@H]2C1O
• InChI: InChI=1S/C16H22N5O9PS/c1-27-8(22)4-2-3-5-32-16-18-9-12(19-15(17)20-13(9)24)21(16)14-10(23)11-7(29-14)6-28-31(25,26)30-11/h7,10-11,14,23H,2-6H2,1H3,(H,25,26)(H3,17,19,20,24)/t7?,10?,11-,14-/m1/s1
• InChIKey: HBQXTSFTVCNHLW-OMNZJCLQSA-N
• XLogP: -0.09
• TPSA: 201.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.42
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate?

The IUPAC name of methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate (CID 159328877) is methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate.

What is the SMILES notation for methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate?

The canonical SMILES for methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate is COC(=O)CCCCSc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1OC2COP(=O)(O)O[C@H]2C1O.

What is the InChIKey of methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate?

The InChIKey is HBQXTSFTVCNHLW-OMNZJCLQSA-N. The full InChI is InChI=1S/C16H22N5O9PS/c1-27-8(22)4-2-3-5-32-16-18-9-12(19-15(17)20-13(9)24)21(16)14-10(23)11-7(29-14)6-28-31(25,26)30-11/h7,10-11,14,23H,2-6H2,1H3,(H,25,26)(H3,17,19,20,24)/t7?,10?,11-,14-/m1/s1.

What are the key properties of methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate?

methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate has a molecular weight of 491.42 g/mol, XLogP of -0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]pentanoate is sourced from PubChem (CID 159328877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).