propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate

C17H24N5O9P — CID 118983197

IUPACpropan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OCC(=O)OC(C)C)O[C@H]2[C@@]1(C)O
InChIInChI=1S/C17H24N5O9P/c1-8(2)29-10(23)6-28-32(25)27-5-9-12(31-32)17(3,24)15(30-9)22-7-19-11-13(22)20-16(18)21-14(11)26-4/h7-9,12,15,24H,5-6H2,1-4H3,(H2,18,20,21)/t9-,12-,15-,17-,32?/m1/s1
InChIKeyYZAOKGVBNCOHKQ-JEKSJZNRSA-N
MW473.38 g/mol
LogP0.56
Rot. Bonds6

About propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate

propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate (PubChem CID 118983197) has the molecular formula C17H24N5O9P and a molecular weight of 473.38 g/mol. Its IUPAC name is propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
PubChem CID118983197
Molecular FormulaC17H24N5O9P
Molecular Weight473.38 g/mol
Exact Mass473.13
IUPAC Namepropan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OCC(=O)OC(C)C)O[C@H]2[C@@]1(C)O
InChIInChI=1S/C17H24N5O9P/c1-8(2)29-10(23)6-28-32(25)27-5-9-12(31-32)17(3,24)15(30-9)22-7-19-11-13(22)20-16(18)21-14(11)26-4/h7-9,12,15,24H,5-6H2,1-4H3,(H2,18,20,21)/t9-,12-,15-,17-,32?/m1/s1
InChIKeyYZAOKGVBNCOHKQ-JEKSJZNRSA-N
XLogP0.56
TPSA179.37 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?
The IUPAC name of propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate (CID 118983197) is propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate.
What is the SMILES notation for propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?
The canonical SMILES for propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OCC(=O)OC(C)C)O[C@H]2[C@@]1(C)O.
What is the InChIKey of propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?
The InChIKey is YZAOKGVBNCOHKQ-JEKSJZNRSA-N. The full InChI is InChI=1S/C17H24N5O9P/c1-8(2)29-10(23)6-28-32(25)27-5-9-12(31-32)17(3,24)15(30-9)22-7-19-11-13(22)20-16(18)21-14(11)26-4/h7-9,12,15,24H,5-6H2,1-4H3,(H2,18,20,21)/t9-,12-,15-,17-,32?/m1/s1.
What are the key properties of propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?
propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate has a molecular weight of 473.38 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate is sourced from PubChem (CID 118983197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).