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

C23H36N3O11P — CID 155425541

IUPAC1-[(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
SMILESCOC(=O)[C@H](C)NP(=O)(NC(C)C)OCC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H36N3O11P/c1-13(2)24-38(32,25-14(3)23(31)33-6)34-11-9-18-19(35-15(4)27)20(36-16(5)28)21(37-18)26-10-7-8-17(12-26)22(29)30/h7,10,12-14,18-21H,8-9,11H2,1-6H3,(H,29,30)(H2,24,25,32)/t14-,18+,19+,20+,21+,38?/m0/s1
InChIKeyRQEATPUGRDCNNU-WLJYMARPSA-N
MW561.53 g/mol
LogP1.43
Rot. Bonds13

About 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

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 (PubChem CID 155425541) has the molecular formula C23H36N3O11P and a molecular weight of 561.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155425541
Molecular FormulaC23H36N3O11P
Molecular Weight561.53 g/mol
Exact Mass561.21
IUPAC Name1-[(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
SMILESCOC(=O)[C@H](C)NP(=O)(NC(C)C)OCC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H36N3O11P/c1-13(2)24-38(32,25-14(3)23(31)33-6)34-11-9-18-19(35-15(4)27)20(36-16(5)28)21(37-18)26-10-7-8-17(12-26)22(29)30/h7,10,12-14,18-21H,8-9,11H2,1-6H3,(H,29,30)(H2,24,25,32)/t14-,18+,19+,20+,21+,38?/m0/s1
InChIKeyRQEATPUGRDCNNU-WLJYMARPSA-N
XLogP1.43
TPSA179.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](C)NP(=O)(NC(C)C)OCC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 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?
The InChIKey is RQEATPUGRDCNNU-WLJYMARPSA-N. The full InChI is InChI=1S/C23H36N3O11P/c1-13(2)24-38(32,25-14(3)23(31)33-6)34-11-9-18-19(35-15(4)27)20(36-16(5)28)21(37-18)26-10-7-8-17(12-26)22(29)30/h7,10,12-14,18-21H,8-9,11H2,1-6H3,(H,29,30)(H2,24,25,32)/t14-,18+,19+,20+,21+,38?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 561.53 g/mol, XLogP of 1.43, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155425541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).