1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid

C12H17N3O7S — CID 87255531

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
SMILESCNCn1c(=O)c(C(=O)O)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=S
InChIInChI=1S/C12H17N3O7S/c1-13-4-15-9(19)5(11(20)21)2-14(12(15)23)10-8(18)7(17)6(3-16)22-10/h2,6-8,10,13,16-18H,3-4H2,1H3,(H,20,21)/t6-,7-,8-,10-/m1/s1
InChIKeyVVPGPBGCNHHUGP-FDDDBJFASA-N
MW347.35 g/mol
LogP-2.13
Rot. Bonds5

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

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid (PubChem CID 87255531) has the molecular formula C12H17N3O7S and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
PubChem CID87255531
Molecular FormulaC12H17N3O7S
Molecular Weight347.35 g/mol
Exact Mass347.08
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
SMILESCNCn1c(=O)c(C(=O)O)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=S
InChIInChI=1S/C12H17N3O7S/c1-13-4-15-9(19)5(11(20)21)2-14(12(15)23)10-8(18)7(17)6(3-16)22-10/h2,6-8,10,13,16-18H,3-4H2,1H3,(H,20,21)/t6-,7-,8-,10-/m1/s1
InChIKeyVVPGPBGCNHHUGP-FDDDBJFASA-N
XLogP-2.13
TPSA146.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 5-2.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 57194555
6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 100926517
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 71594712
2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetic acid
CID 160860343
ethyl 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidine-5-carboxylate
CID 161434445
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid
CID 87194780
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-3-fluoropyrimidine-2,4-dione
CID 57018344
[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid
CID 15037955
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid
CID 54685817
(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]prop-2-enoic acid
CID 23305935
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70641093

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid (CID 87255531) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid is CNCn1c(=O)c(C(=O)O)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=S.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
The InChIKey is VVPGPBGCNHHUGP-FDDDBJFASA-N. The full InChI is InChI=1S/C12H17N3O7S/c1-13-4-15-9(19)5(11(20)21)2-14(12(15)23)10-8(18)7(17)6(3-16)22-10/h2,6-8,10,13,16-18H,3-4H2,1H3,(H,20,21)/t6-,7-,8-,10-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid has a molecular weight of 347.35 g/mol, XLogP of -2.13, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid is sourced from PubChem (CID 87255531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).