N-[9-[(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]purin-6-yl]benzamide

C17H16N5O7P — CID 3036904

IUPACN-[9-[(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]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O)c1ccccc1
InChIInChI=1S/C17H16N5O7P/c23-12-13-10(6-27-30(25,26)29-13)28-17(12)22-8-20-11-14(18-7-19-15(11)22)21-16(24)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23H,6H2,(H,25,26)(H,18,19,21,24)/t10-,12-,13-,17-/m1/s1
InChIKeyNXYCBMGKNCJXIC-CNEMSGBDSA-N
MW433.32 g/mol
LogP0.85
Rot. Bonds3

About N-[9-[(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]purin-6-yl]benzamide

N-[9-[(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]purin-6-yl]benzamide (PubChem CID 3036904) has the molecular formula C17H16N5O7P and a molecular weight of 433.32 g/mol. Its IUPAC name is N-[9-[(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]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(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]purin-6-yl]benzamide
PubChem CID3036904
Molecular FormulaC17H16N5O7P
Molecular Weight433.32 g/mol
Exact Mass433.08
IUPAC NameN-[9-[(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]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O)c1ccccc1
InChIInChI=1S/C17H16N5O7P/c23-12-13-10(6-27-30(25,26)29-13)28-17(12)22-8-20-11-14(18-7-19-15(11)22)21-16(24)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23H,6H2,(H,25,26)(H,18,19,21,24)/t10-,12-,13-,17-/m1/s1
InChIKeyNXYCBMGKNCJXIC-CNEMSGBDSA-N
XLogP0.85
TPSA157.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[9-[(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]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(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]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(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]purin-6-yl]benzamide (CID 3036904) is N-[9-[(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]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(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]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(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]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O)c1ccccc1.
What is the InChIKey of N-[9-[(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]purin-6-yl]benzamide?
The InChIKey is NXYCBMGKNCJXIC-CNEMSGBDSA-N. The full InChI is InChI=1S/C17H16N5O7P/c23-12-13-10(6-27-30(25,26)29-13)28-17(12)22-8-20-11-14(18-7-19-15(11)22)21-16(24)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23H,6H2,(H,25,26)(H,18,19,21,24)/t10-,12-,13-,17-/m1/s1.
What are the key properties of N-[9-[(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]purin-6-yl]benzamide?
N-[9-[(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]purin-6-yl]benzamide has a molecular weight of 433.32 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(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]purin-6-yl]benzamide is sourced from PubChem (CID 3036904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).