3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one

C18H16N5O7P — CID 11857870

IUPAC3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2nc2[nH]c(-c3ccccc3)cn12
InChIInChI=1S/C18H16N5O7P/c24-13-14-11(7-28-31(26,27)30-14)29-17(13)23-8-19-12-15(23)21-18-20-10(6-22(18)16(12)25)9-4-2-1-3-5-9/h1-6,8,11,13-14,17,24H,7H2,(H,20,21)(H,26,27)/t11-,13-,14-,17-/m1/s1
InChIKeyTVSIKYJKUPRIDV-LSCFUAHRSA-N
MW445.33 g/mol
LogP0.81
Rot. Bonds2

About 3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one

3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one (PubChem CID 11857870) has the molecular formula C18H16N5O7P and a molecular weight of 445.33 g/mol. Its IUPAC name is 3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one
PubChem CID11857870
Molecular FormulaC18H16N5O7P
Molecular Weight445.33 g/mol
Exact Mass445.08
IUPAC Name3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2nc2[nH]c(-c3ccccc3)cn12
InChIInChI=1S/C18H16N5O7P/c24-13-14-11(7-28-31(26,27)30-14)29-17(13)23-8-19-12-15(23)21-18-20-10(6-22(18)16(12)25)9-4-2-1-3-5-9/h1-6,8,11,13-14,17,24H,7H2,(H,20,21)(H,26,27)/t11-,13-,14-,17-/m1/s1
InChIKeyTVSIKYJKUPRIDV-LSCFUAHRSA-N
XLogP0.81
TPSA153.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one?
The IUPAC name of 3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one (CID 11857870) is 3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for 3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one is O=c1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2nc2[nH]c(-c3ccccc3)cn12.
What is the InChIKey of 3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is TVSIKYJKUPRIDV-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H16N5O7P/c24-13-14-11(7-28-31(26,27)30-14)29-17(13)23-8-19-12-15(23)21-18-20-10(6-22(18)16(12)25)9-4-2-1-3-5-9/h1-6,8,11,13-14,17,24H,7H2,(H,20,21)(H,26,27)/t11-,13-,14-,17-/m1/s1.
What are the key properties of 3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one?
3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 445.33 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]-6-phenyl-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 11857870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).