[(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate

C18H24N4O10 — CID 135501082

IUPAC[(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCOc1nc(N)c(N(C(C)=O)C2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1
InChIInChI=1S/C18H24N4O10/c1-7(23)22(12-15(19)20-18(28-5)21-16(12)27)17-14(32-10(4)26)13(31-9(3)25)11(6-29-17)30-8(2)24/h11,13-14,17H,6H2,1-5H3,(H3,19,20,21,27)/t11-,13-,14+,17?/m0/s1
InChIKeyPATOHJLQTLRFSY-DEJFJOPASA-N
MW456.41 g/mol
LogP-1.13
Rot. Bonds6

About [(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate

[(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate (PubChem CID 135501082) has the molecular formula C18H24N4O10 and a molecular weight of 456.41 g/mol. Its IUPAC name is [(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate
PubChem CID135501082
Molecular FormulaC18H24N4O10
Molecular Weight456.41 g/mol
Exact Mass456.15
IUPAC Name[(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCOc1nc(N)c(N(C(C)=O)C2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1
InChIInChI=1S/C18H24N4O10/c1-7(23)22(12-15(19)20-18(28-5)21-16(12)27)17-14(32-10(4)26)13(31-9(3)25)11(6-29-17)30-8(2)24/h11,13-14,17H,6H2,1-5H3,(H3,19,20,21,27)/t11-,13-,14+,17?/m0/s1
InChIKeyPATOHJLQTLRFSY-DEJFJOPASA-N
XLogP-1.13
TPSA189.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate (CID 135501082) is [(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate is COc1nc(N)c(N(C(C)=O)C2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1.
What is the InChIKey of [(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate?
The InChIKey is PATOHJLQTLRFSY-DEJFJOPASA-N. The full InChI is InChI=1S/C18H24N4O10/c1-7(23)22(12-15(19)20-18(28-5)21-16(12)27)17-14(32-10(4)26)13(31-9(3)25)11(6-29-17)30-8(2)24/h11,13-14,17H,6H2,1-5H3,(H3,19,20,21,27)/t11-,13-,14+,17?/m0/s1.
What are the key properties of [(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate?
[(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate has a molecular weight of 456.41 g/mol, XLogP of -1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate is sourced from PubChem (CID 135501082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).