[5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid

C11H16N4O4S — CID 138692577

IUPAC[5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid
SMILESNC(=O)c1cnc(CS(=O)O)nc1N[C@H]1CCC[C@@H]1O
InChIInChI=1S/C11H16N4O4S/c12-10(17)6-4-13-9(5-20(18)19)15-11(6)14-7-2-1-3-8(7)16/h4,7-8,16H,1-3,5H2,(H2,12,17)(H,18,19)(H,13,14,15)/t7-,8-/m0/s1
InChIKeyRLXYFQQDIUVCMD-YUMQZZPRSA-N
MW300.34 g/mol
LogP-0.38
Rot. Bonds5

About [5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid

[5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid (PubChem CID 138692577) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is [5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid.

Molecular Properties

Compound Name[5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid
PubChem CID138692577
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name[5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid
SMILESNC(=O)c1cnc(CS(=O)O)nc1N[C@H]1CCC[C@@H]1O
InChIInChI=1S/C11H16N4O4S/c12-10(17)6-4-13-9(5-20(18)19)15-11(6)14-7-2-1-3-8(7)16/h4,7-8,16H,1-3,5H2,(H2,12,17)(H,18,19)(H,13,14,15)/t7-,8-/m0/s1
InChIKeyRLXYFQQDIUVCMD-YUMQZZPRSA-N
XLogP-0.38
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid?
The IUPAC name of [5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid (CID 138692577) is [5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid.
What is the SMILES notation for [5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid?
The canonical SMILES for [5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid is NC(=O)c1cnc(CS(=O)O)nc1N[C@H]1CCC[C@@H]1O.
What is the InChIKey of [5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid?
The InChIKey is RLXYFQQDIUVCMD-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16N4O4S/c12-10(17)6-4-13-9(5-20(18)19)15-11(6)14-7-2-1-3-8(7)16/h4,7-8,16H,1-3,5H2,(H2,12,17)(H,18,19)(H,13,14,15)/t7-,8-/m0/s1.
What are the key properties of [5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid?
[5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid has a molecular weight of 300.34 g/mol, XLogP of -0.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid is sourced from PubChem (CID 138692577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).