CID 67780611

C9H12BN3O7P — CID 67780611

IUPAC—
SMILESNc1ccn([C@H]2C[C@H](OP3(=O)O[B]O3)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C9H12BN3O7P/c11-7-1-2-13(9(15)12-7)8-3-5(6(4-14)17-8)18-21(16)19-10-20-21/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6+,8+/m0/s1
InChIKeyCLOOODYPKSCFPY-SHYZEUOFSA-N
MW316.00 g/mol
LogP-0.82
Rot. Bonds4

About CID 67780611

CID 67780611 (PubChem CID 67780611) has the molecular formula C9H12BN3O7P and a molecular weight of 316.00 g/mol.

Molecular Properties

Compound NameCID 67780611
PubChem CID67780611
Molecular FormulaC9H12BN3O7P
Molecular Weight316.00 g/mol
Exact Mass316.05
IUPAC Name—
SMILESNc1ccn([C@H]2C[C@H](OP3(=O)O[B]O3)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C9H12BN3O7P/c11-7-1-2-13(9(15)12-7)8-3-5(6(4-14)17-8)18-21(16)19-10-20-21/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6+,8+/m0/s1
InChIKeyCLOOODYPKSCFPY-SHYZEUOFSA-N
XLogP-0.82
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.00
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one
CID 22858646
4-amino-1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrimidin-2-one
CID 58060006
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-aminopropanoate
CID 174013430
bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid
CID 67722421
4-amino-1-[5-(hydroxymethyl)-4-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59552995
4-amino-1-[(2S,4S,5R)-5-(hydroxymethyl)-4-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 10332688
4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 164686567
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite
CID 57150003
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
4-amino-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 58332720

Frequently Asked Questions

What is the IUPAC name of CID 67780611?
The IUPAC name of CID 67780611 (CID 67780611) is not available.
What is the SMILES notation for CID 67780611?
The canonical SMILES for CID 67780611 is Nc1ccn([C@H]2C[C@H](OP3(=O)O[B]O3)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of CID 67780611?
The InChIKey is CLOOODYPKSCFPY-SHYZEUOFSA-N. The full InChI is InChI=1S/C9H12BN3O7P/c11-7-1-2-13(9(15)12-7)8-3-5(6(4-14)17-8)18-21(16)19-10-20-21/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6+,8+/m0/s1.
What are the key properties of CID 67780611?
CID 67780611 has a molecular weight of 316.00 g/mol, XLogP of -0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67780611 is sourced from PubChem (CID 67780611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).