1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid

C12H17N3O7S — CID 151629416

IUPAC1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(CN)n1cc(C(=O)O)c(=O)[nH]c1=S
InChIInChI=1S/C12H17N3O7S/c1-11(21)7(17)6(3-16)22-12(11,4-13)15-2-5(9(19)20)8(18)14-10(15)23/h2,6-7,16-17,21H,3-4,13H2,1H3,(H,19,20)(H,14,18,23)/t6-,7-,11-,12-/m1/s1
InChIKeyQQEPSVYZEKDCTN-XWTBWJTNSA-N
MW347.35 g/mol
LogP-2.28
Rot. Bonds4

About 1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid

1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid (PubChem CID 151629416) has the molecular formula C12H17N3O7S and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
PubChem CID151629416
Molecular FormulaC12H17N3O7S
Molecular Weight347.35 g/mol
Exact Mass347.08
IUPAC Name1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(CN)n1cc(C(=O)O)c(=O)[nH]c1=S
InChIInChI=1S/C12H17N3O7S/c1-11(21)7(17)6(3-16)22-12(11,4-13)15-2-5(9(19)20)8(18)14-10(15)23/h2,6-7,16-17,21H,3-4,13H2,1H3,(H,19,20)(H,14,18,23)/t6-,7-,11-,12-/m1/s1
InChIKeyQQEPSVYZEKDCTN-XWTBWJTNSA-N
XLogP-2.28
TPSA171.03 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.35
LogP ≤ 5-2.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
The IUPAC name of 1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid (CID 151629416) is 1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(CN)n1cc(C(=O)O)c(=O)[nH]c1=S.
What is the InChIKey of 1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
The InChIKey is QQEPSVYZEKDCTN-XWTBWJTNSA-N. The full InChI is InChI=1S/C12H17N3O7S/c1-11(21)7(17)6(3-16)22-12(11,4-13)15-2-5(9(19)20)8(18)14-10(15)23/h2,6-7,16-17,21H,3-4,13H2,1H3,(H,19,20)(H,14,18,23)/t6-,7-,11-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid has a molecular weight of 347.35 g/mol, XLogP of -2.28, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-2-(aminomethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid is sourced from PubChem (CID 151629416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).