CID 155635738

C17H24N2O8PV- — CID 155635738

IUPAC—
SMILESCC1(C)OC2[C@H](O1)C(COP1(=O)O[CH-]CCO1)O[C@H]2N1C=CCC(C(N)=O)=C1.[V]
InChIInChI=1S/C17H24N2O8P.V/c1-17(2)26-13-12(10-24-28(21)22-7-4-8-23-28)25-16(14(13)27-17)19-6-3-5-11(9-19)15(18)20;/h3,6-7,9,12-14,16H,4-5,8,10H2,1-2H3,(H2,18,20);/q-1;/t12?,13-,14?,16-,28?;/m1./s1
InChIKeyYNBRSCJZURPCOF-LTDIMKNYSA-N
MW466.30 g/mol
LogP1.54
Rot. Bonds5

About CID 155635738

CID 155635738 (PubChem CID 155635738) has the molecular formula C17H24N2O8PV- and a molecular weight of 466.30 g/mol.

Molecular Properties

Compound NameCID 155635738
PubChem CID155635738
Molecular FormulaC17H24N2O8PV-
Molecular Weight466.30 g/mol
Exact Mass466.07
IUPAC Name—
SMILESCC1(C)OC2[C@H](O1)C(COP1(=O)O[CH-]CCO1)O[C@H]2N1C=CCC(C(N)=O)=C1.[V]
InChIInChI=1S/C17H24N2O8P.V/c1-17(2)26-13-12(10-24-28(21)22-7-4-8-23-28)25-16(14(13)27-17)19-6-3-5-11(9-19)15(18)20;/h3,6-7,9,12-14,16H,4-5,8,10H2,1-2H3,(H2,18,20);/q-1;/t12?,13-,14?,16-,28?;/m1./s1
InChIKeyYNBRSCJZURPCOF-LTDIMKNYSA-N
XLogP1.54
TPSA118.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane
CID 159437376
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide
CID 135239428
benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 130187485
[(2R,3R,4R,5R)-2-(3-carbamoyl-4H-pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 160978673
[(2R,3R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167695811
[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 162479619
4-O-[[(3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 147337443
(3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
CID 154954348
1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate
CID 154954487
2,2-dimethylpropyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane
CID 158554173
[(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate
CID 130198095
[(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate
CID 160950104

Frequently Asked Questions

What is the IUPAC name of CID 155635738?
The IUPAC name of CID 155635738 (CID 155635738) is not available.
What is the SMILES notation for CID 155635738?
The canonical SMILES for CID 155635738 is CC1(C)OC2[C@H](O1)C(COP1(=O)O[CH-]CCO1)O[C@H]2N1C=CCC(C(N)=O)=C1.[V].
What is the InChIKey of CID 155635738?
The InChIKey is YNBRSCJZURPCOF-LTDIMKNYSA-N. The full InChI is InChI=1S/C17H24N2O8P.V/c1-17(2)26-13-12(10-24-28(21)22-7-4-8-23-28)25-16(14(13)27-17)19-6-3-5-11(9-19)15(18)20;/h3,6-7,9,12-14,16H,4-5,8,10H2,1-2H3,(H2,18,20);/q-1;/t12?,13-,14?,16-,28?;/m1./s1.
What are the key properties of CID 155635738?
CID 155635738 has a molecular weight of 466.30 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155635738 is sourced from PubChem (CID 155635738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).