(2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate

C14H20N3O10P-2 — CID 132600100

IUPAC(2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate
SMILESC[C@@](CN)(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1[O-])C(=O)[O-]
InChIInChI=1S/C14H22N3O10P/c1-14(6-15,12(20)21)3-7-4-17(13(22)16-11(7)19)10-2-8(18)9(27-10)5-26-28(23,24)25/h4,8-10,18H,2-3,5-6,15H2,1H3,(H,20,21)(H,16,19,22)(H2,23,24,25)/p-2/t8-,9+,10+,14-/m0/s1
InChIKeyQQIXGRSXAYTNHC-KSQLKPTDSA-L
MW421.30 g/mol
LogP-3.67
Rot. Bonds8

About (2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate

(2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate (PubChem CID 132600100) has the molecular formula C14H20N3O10P-2 and a molecular weight of 421.30 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate
PubChem CID132600100
Molecular FormulaC14H20N3O10P-2
Molecular Weight421.30 g/mol
Exact Mass421.09
IUPAC Name(2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate
SMILESC[C@@](CN)(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1[O-])C(=O)[O-]
InChIInChI=1S/C14H22N3O10P/c1-14(6-15,12(20)21)3-7-4-17(13(22)16-11(7)19)10-2-8(18)9(27-10)5-26-28(23,24)25/h4,8-10,18H,2-3,5-6,15H2,1H3,(H,20,21)(H,16,19,22)(H2,23,24,25)/p-2/t8-,9+,10+,14-/m0/s1
InChIKeyQQIXGRSXAYTNHC-KSQLKPTDSA-L
XLogP-3.67
TPSA220.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.30
LogP ≤ 5-3.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;hydrate
CID 131674985
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334
[(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10618341
[(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163654194
[[(2R,3S,5R)-5-[4-amino-5-[2-(2-aminoethylamino)-2-oxoethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102576000
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10367528
[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 101254816
CID 18531019
CID 18531019

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate?
The IUPAC name of (2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate (CID 132600100) is (2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate.
What is the SMILES notation for (2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate?
The canonical SMILES for (2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate is C[C@@](CN)(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate?
The InChIKey is QQIXGRSXAYTNHC-KSQLKPTDSA-L. The full InChI is InChI=1S/C14H22N3O10P/c1-14(6-15,12(20)21)3-7-4-17(13(22)16-11(7)19)10-2-8(18)9(27-10)5-26-28(23,24)25/h4,8-10,18H,2-3,5-6,15H2,1H3,(H,20,21)(H,16,19,22)(H2,23,24,25)/p-2/t8-,9+,10+,14-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate?
(2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate has a molecular weight of 421.30 g/mol, XLogP of -3.67, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethyl)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxido-2-oxopyrimidin-5-yl]-2-methylpropanoate is sourced from PubChem (CID 132600100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).