[(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate

C16H24N4O7 — CID 51361713

IUPAC[(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate
SMILESCC[C@H](C)[C@@H](COC=O)NC(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H24N4O7/c1-3-8(2)9(6-26-7-21)18-14(24)13-11(22)12(23)15(27-13)20-5-4-10(17)19-16(20)25/h4-5,7-9,11-13,15,22-23H,3,6H2,1-2H3,(H,18,24)(H2,17,19,25)/t8-,9+,11-,12+,13-,15+/m0/s1
InChIKeyXZEAWJOGTOTPGB-ZVSMKJGCSA-N
MW384.39 g/mol
LogP-1.85
Rot. Bonds8

About [(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate

[(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate (PubChem CID 51361713) has the molecular formula C16H24N4O7 and a molecular weight of 384.39 g/mol. Its IUPAC name is [(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate.

Molecular Properties

Compound Name[(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate
PubChem CID51361713
Molecular FormulaC16H24N4O7
Molecular Weight384.39 g/mol
Exact Mass384.16
IUPAC Name[(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate
SMILESCC[C@H](C)[C@@H](COC=O)NC(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H24N4O7/c1-3-8(2)9(6-26-7-21)18-14(24)13-11(22)12(23)15(27-13)20-5-4-10(17)19-16(20)25/h4-5,7-9,11-13,15,22-23H,3,6H2,1-2H3,(H,18,24)(H2,17,19,25)/t8-,9+,11-,12+,13-,15+/m0/s1
InChIKeyXZEAWJOGTOTPGB-ZVSMKJGCSA-N
XLogP-1.85
TPSA166.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxolane-2-carboxamide
CID 51361706
(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide
CID 51361708
1-[(2R,3R,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 91488431
4-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-yl]pyrimidin-2-one
CID 121336842
(2S,3S,4S,5R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxylate
CID 121225533
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate
CID 23276777
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidin-2-one
CID 56588302

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate?
The IUPAC name of [(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate (CID 51361713) is [(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate.
What is the SMILES notation for [(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate?
The canonical SMILES for [(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate is CC[C@H](C)[C@@H](COC=O)NC(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate?
The InChIKey is XZEAWJOGTOTPGB-ZVSMKJGCSA-N. The full InChI is InChI=1S/C16H24N4O7/c1-3-8(2)9(6-26-7-21)18-14(24)13-11(22)12(23)15(27-13)20-5-4-10(17)19-16(20)25/h4-5,7-9,11-13,15,22-23H,3,6H2,1-2H3,(H,18,24)(H2,17,19,25)/t8-,9+,11-,12+,13-,15+/m0/s1.
What are the key properties of [(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate?
[(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate has a molecular weight of 384.39 g/mol, XLogP of -1.85, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-methylpentyl] formate is sourced from PubChem (CID 51361713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).