1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid

C18H30N3O9P — CID 170106535

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)[C@H](C)NP(=O)(NC(C)C)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H30N3O9P/c1-10(2)19-31(27,20-11(3)18(26)28-4)29-9-13-14(22)15(23)16(30-13)21-7-5-6-12(8-21)17(24)25/h5,7-8,10-11,13-16,22-23H,6,9H2,1-4H3,(H,24,25)(H2,19,20,27)/t11-,13+,14+,15+,16+,31?/m0/s1
InChIKeyJRTYJTKCCHPDCG-GWEQMCPXSA-N
MW463.42 g/mol
LogP-0.11
Rot. Bonds10

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid (PubChem CID 170106535) has the molecular formula C18H30N3O9P and a molecular weight of 463.42 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
PubChem CID170106535
Molecular FormulaC18H30N3O9P
Molecular Weight463.42 g/mol
Exact Mass463.17
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)[C@H](C)NP(=O)(NC(C)C)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H30N3O9P/c1-10(2)19-31(27,20-11(3)18(26)28-4)29-9-13-14(22)15(23)16(30-13)21-7-5-6-12(8-21)17(24)25/h5,7-8,10-11,13-16,22-23H,6,9H2,1-4H3,(H,24,25)(H2,19,20,27)/t11-,13+,14+,15+,16+,31?/m0/s1
InChIKeyJRTYJTKCCHPDCG-GWEQMCPXSA-N
XLogP-0.11
TPSA166.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxyethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 155425541
[(2R,3R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167695811
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
[[(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
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 161300667
methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 145307280
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 158730573
(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-[(2R,3R,4R,5S)-3-acetyloxy-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-bis(ethenyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-bis(ethenyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;[(2R,3R,4R,5S)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-2-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-3-yl] acetate;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxamide;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide;hexadecakis(carbon dioxide)
CID 161258668
methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158349177
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide
CID 135239428

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid (CID 170106535) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid is COC(=O)[C@H](C)NP(=O)(NC(C)C)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The InChIKey is JRTYJTKCCHPDCG-GWEQMCPXSA-N. The full InChI is InChI=1S/C18H30N3O9P/c1-10(2)19-31(27,20-11(3)18(26)28-4)29-9-13-14(22)15(23)16(30-13)21-7-5-6-12(8-21)17(24)25/h5,7-8,10-11,13-16,22-23H,6,9H2,1-4H3,(H,24,25)(H2,19,20,27)/t11-,13+,14+,15+,16+,31?/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid has a molecular weight of 463.42 g/mol, XLogP of -0.11, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 170106535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).