[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate

C14H21N5O8 — CID 155606866

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate
SMILESNC(=O)CC[C@@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21N5O8/c15-6(1-2-8(16)20)13(23)26-5-7-10(21)11(22)12(27-7)19-4-3-9(18-25)17-14(19)24/h3-4,6-7,10-12,21-22,25H,1-2,5,15H2,(H2,16,20)(H,17,18,24)/t6-,7-,10-,11-,12-/m1/s1
InChIKeyOUUHTERZAKGMCW-CXUVLOMTSA-N
MW387.35 g/mol
LogP-3.20
Rot. Bonds8

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate (PubChem CID 155606866) has the molecular formula C14H21N5O8 and a molecular weight of 387.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate
PubChem CID155606866
Molecular FormulaC14H21N5O8
Molecular Weight387.35 g/mol
Exact Mass387.14
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate
SMILESNC(=O)CC[C@@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21N5O8/c15-6(1-2-8(16)20)13(23)26-5-7-10(21)11(22)12(27-7)19-4-3-9(18-25)17-14(19)24/h3-4,6-7,10-12,21-22,25H,1-2,5,15H2,(H2,16,20)(H,17,18,24)/t6-,7-,10-,11-,12-/m1/s1
InChIKeyOUUHTERZAKGMCW-CXUVLOMTSA-N
XLogP-3.20
TPSA212.25 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500387.35
LogP ≤ 5-3.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate (CID 155606866) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate is NC(=O)CC[C@@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate?
The InChIKey is OUUHTERZAKGMCW-CXUVLOMTSA-N. The full InChI is InChI=1S/C14H21N5O8/c15-6(1-2-8(16)20)13(23)26-5-7-10(21)11(22)12(27-7)19-4-3-9(18-25)17-14(19)24/h3-4,6-7,10-12,21-22,25H,1-2,5,15H2,(H2,16,20)(H,17,18,24)/t6-,7-,10-,11-,12-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate has a molecular weight of 387.35 g/mol, XLogP of -3.20, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate is sourced from PubChem (CID 155606866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).