[(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate

C15H20N4O7P+ — CID 90086167

IUPAC[(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate
SMILESCC(=O)OCO[P+]1(C)OC[C@H]2O[C@@H](n3ccc4c(N)ncnc43)C(O)[C@@H]2O1
InChIInChI=1S/C15H20N4O7P/c1-8(20)22-7-24-27(2)23-5-10-12(26-27)11(21)15(25-10)19-4-3-9-13(16)17-6-18-14(9)19/h3-4,6,10-12,15,21H,5,7H2,1-2H3,(H2,16,17,18)/q+1/t10-,11?,12-,15-,27?/m1/s1
InChIKeyQWVHASYZGSIRSD-YDMHLSKPSA-N
MW399.32 g/mol
LogP0.62
Rot. Bonds4

About [(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate

[(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate (PubChem CID 90086167) has the molecular formula C15H20N4O7P+ and a molecular weight of 399.32 g/mol. Its IUPAC name is [(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate.

Molecular Properties

Compound Name[(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate
PubChem CID90086167
Molecular FormulaC15H20N4O7P+
Molecular Weight399.32 g/mol
Exact Mass399.11
IUPAC Name[(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate
SMILESCC(=O)OCO[P+]1(C)OC[C@H]2O[C@@H](n3ccc4c(N)ncnc43)C(O)[C@@H]2O1
InChIInChI=1S/C15H20N4O7P/c1-8(20)22-7-24-27(2)23-5-10-12(26-27)11(21)15(25-10)19-4-3-9-13(16)17-6-18-14(9)19/h3-4,6,10-12,15,21H,5,7H2,1-2H3,(H2,16,17,18)/q+1/t10-,11?,12-,15-,27?/m1/s1
InChIKeyQWVHASYZGSIRSD-YDMHLSKPSA-N
XLogP0.62
TPSA140.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate?
The IUPAC name of [(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate (CID 90086167) is [(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate.
What is the SMILES notation for [(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate?
The canonical SMILES for [(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate is CC(=O)OCO[P+]1(C)OC[C@H]2O[C@@H](n3ccc4c(N)ncnc43)C(O)[C@@H]2O1.
What is the InChIKey of [(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate?
The InChIKey is QWVHASYZGSIRSD-YDMHLSKPSA-N. The full InChI is InChI=1S/C15H20N4O7P/c1-8(20)22-7-24-27(2)23-5-10-12(26-27)11(21)15(25-10)19-4-3-9-13(16)17-6-18-14(9)19/h3-4,6,10-12,15,21H,5,7H2,1-2H3,(H2,16,17,18)/q+1/t10-,11?,12-,15-,27?/m1/s1.
What are the key properties of [(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate?
[(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate has a molecular weight of 399.32 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl acetate is sourced from PubChem (CID 90086167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).