CID 71431485

C20H23N6O8P — CID 71431485

IUPAC—
SMILESCOC(=O)[C@H](Cc1ccccc1)/N=[P+](\[O-])OOCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
InChIInChI=1S/C20H23N6O8P/c1-12-10-26(20(29)22-18(12)27)17-9-14(23-25-21)16(33-17)11-32-34-35(30)24-15(19(28)31-2)8-13-6-4-3-5-7-13/h3-7,10,14-17H,8-9,11H2,1-2H3,(H,22,27,29)/t14?,15-,16?,17?/m0/s1
InChIKeyKOPGCCRUZQROJS-YSURMTKTSA-N
MW506.41 g/mol
LogP1.40
Rot. Bonds10

About CID 71431485

CID 71431485 (PubChem CID 71431485) has the molecular formula C20H23N6O8P and a molecular weight of 506.41 g/mol.

Molecular Properties

Compound NameCID 71431485
PubChem CID71431485
Molecular FormulaC20H23N6O8P
Molecular Weight506.41 g/mol
Exact Mass506.13
IUPAC Name—
SMILESCOC(=O)[C@H](Cc1ccccc1)/N=[P+](\[O-])OOCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
InChIInChI=1S/C20H23N6O8P/c1-12-10-26(20(29)22-18(12)27)17-9-14(23-25-21)16(33-17)11-32-34-35(30)24-15(19(28)31-2)8-13-6-4-3-5-7-13/h3-7,10,14-17H,8-9,11H2,1-2H3,(H,22,27,29)/t14?,15-,16?,17?/m0/s1
InChIKeyKOPGCCRUZQROJS-YSURMTKTSA-N
XLogP1.40
TPSA193.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenylmethoxyphosphanium
CID 11742911
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium
CID 10917035
methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 101009241
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid
CID 161415417
1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25268309
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate
CID 11812375
benzyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5479428
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
CID 71431589
CID 71431589
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745

Frequently Asked Questions

What is the IUPAC name of CID 71431485?
The IUPAC name of CID 71431485 (CID 71431485) is not available.
What is the SMILES notation for CID 71431485?
The canonical SMILES for CID 71431485 is COC(=O)[C@H](Cc1ccccc1)/N=[P+](\[O-])OOCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-].
What is the InChIKey of CID 71431485?
The InChIKey is KOPGCCRUZQROJS-YSURMTKTSA-N. The full InChI is InChI=1S/C20H23N6O8P/c1-12-10-26(20(29)22-18(12)27)17-9-14(23-25-21)16(33-17)11-32-34-35(30)24-15(19(28)31-2)8-13-6-4-3-5-7-13/h3-7,10,14-17H,8-9,11H2,1-2H3,(H,22,27,29)/t14?,15-,16?,17?/m0/s1.
What are the key properties of CID 71431485?
CID 71431485 has a molecular weight of 506.41 g/mol, XLogP of 1.40, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71431485 is sourced from PubChem (CID 71431485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).