CID 123903182

C12H15BN4O6P+ — CID 123903182

IUPAC—
SMILES[B][P+]1(OCC[N+]#[C-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)[C@@H]2O1
InChIInChI=1S/C12H15BN4O6P/c1-15-3-5-20-24(13)21-6-7-10(23-24)9(18)11(22-7)17-4-2-8(14)16-12(17)19/h2,4,7,9-11,18H,3,5-6H2,(H2,14,16,19)/q+1/t7-,9?,10-,11-,24?/m1/s1
InChIKeyPHISVICQGVPZOZ-HBKGEAQLSA-N
MW353.06 g/mol
LogP-0.72
Rot. Bonds4

About CID 123903182

CID 123903182 (PubChem CID 123903182) has the molecular formula C12H15BN4O6P+ and a molecular weight of 353.06 g/mol.

Molecular Properties

Compound NameCID 123903182
PubChem CID123903182
Molecular FormulaC12H15BN4O6P+
Molecular Weight353.06 g/mol
Exact Mass353.08
IUPAC Name—
SMILES[B][P+]1(OCC[N+]#[C-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)[C@@H]2O1
InChIInChI=1S/C12H15BN4O6P/c1-15-3-5-20-24(13)21-6-7-10(23-24)9(18)11(22-7)17-4-2-8(14)16-12(17)19/h2,4,7,9-11,18H,3,5-6H2,(H2,14,16,19)/q+1/t7-,9?,10-,11-,24?/m1/s1
InChIKeyPHISVICQGVPZOZ-HBKGEAQLSA-N
XLogP-0.72
TPSA122.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.06
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one
CID 11514783
1-[(4aR,6R,7R,8R,9R,9aS)-7,8,9-trihydroxy-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-6-yl]-4-aminopyrimidin-2-one
CID 58940489
1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
CID 129404036
1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 121399815
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(3R,4S,5R)-4-hydroperoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 168918898
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[3-hydroxy-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10407916
(2S,3S,4S,5R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxylate
CID 121225533
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509

Frequently Asked Questions

What is the IUPAC name of CID 123903182?
The IUPAC name of CID 123903182 (CID 123903182) is not available.
What is the SMILES notation for CID 123903182?
The canonical SMILES for CID 123903182 is [B][P+]1(OCC[N+]#[C-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)[C@@H]2O1.
What is the InChIKey of CID 123903182?
The InChIKey is PHISVICQGVPZOZ-HBKGEAQLSA-N. The full InChI is InChI=1S/C12H15BN4O6P/c1-15-3-5-20-24(13)21-6-7-10(23-24)9(18)11(22-7)17-4-2-8(14)16-12(17)19/h2,4,7,9-11,18H,3,5-6H2,(H2,14,16,19)/q+1/t7-,9?,10-,11-,24?/m1/s1.
What are the key properties of CID 123903182?
CID 123903182 has a molecular weight of 353.06 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123903182 is sourced from PubChem (CID 123903182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).