N-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine

C10H15N3O3PS- — CID 142588334

IUPACN-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine
SMILES[O-]P(O)(=S)OC[C@@H]1CC[C@H](Nc2ccncn2)C1
InChIInChI=1S/C10H16N3O3PS/c14-17(15,18)16-6-8-1-2-9(5-8)13-10-3-4-11-7-12-10/h3-4,7-9H,1-2,5-6H2,(H,11,12,13)(H2,14,15,18)/p-1/t8-,9+/m1/s1
InChIKeyXESDDDYIFXUXLS-BDAKNGLRSA-M
MW288.29 g/mol
LogP0.65
Rot. Bonds5

About N-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine

N-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine (PubChem CID 142588334) has the molecular formula C10H15N3O3PS- and a molecular weight of 288.29 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine
PubChem CID142588334
Molecular FormulaC10H15N3O3PS-
Molecular Weight288.29 g/mol
Exact Mass288.06
IUPAC NameN-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine
SMILES[O-]P(O)(=S)OC[C@@H]1CC[C@H](Nc2ccncn2)C1
InChIInChI=1S/C10H16N3O3PS/c14-17(15,18)16-6-8-1-2-9(5-8)13-10-3-4-11-7-12-10/h3-4,7-9H,1-2,5-6H2,(H,11,12,13)(H2,14,15,18)/p-1/t8-,9+/m1/s1
InChIKeyXESDDDYIFXUXLS-BDAKNGLRSA-M
XLogP0.65
TPSA90.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(pyrimidin-4-ylamino)cyclopentan-1-ol
CID 141433565
[(1R,2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
CID 152338069
[(1R,2R,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
CID 152338070
[(1R,2S,3R)-2-fluoro-5-(hydroxymethyl)-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
CID 153269474
[(2S,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
CID 156466871
[(1R,2R,3R,5S)-5-ethyl-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
CID 162010540
[(3R,4R)-3-fluoro-4-(pyrimidin-4-ylamino)cyclopentyl]methanol
CID 166924379
[(1R,2S,3R,5R)-5-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
CID 173991068
[(2R,3R,5R)-2-fluoro-5-(hydroxymethyl)-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
CID 174244812
[(1R,3R)-3-(pyrimidin-2-ylamino)cyclopentyl]methanol
CID 57162301
3-[(Pyrimidin-4-ylamino)methyl]cyclopentan-1-ol
CID 57212859
[(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 87160190

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine?
The IUPAC name of N-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine (CID 142588334) is N-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine?
The canonical SMILES for N-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine is [O-]P(O)(=S)OC[C@@H]1CC[C@H](Nc2ccncn2)C1.
What is the InChIKey of N-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine?
The InChIKey is XESDDDYIFXUXLS-BDAKNGLRSA-M. The full InChI is InChI=1S/C10H16N3O3PS/c14-17(15,18)16-6-8-1-2-9(5-8)13-10-3-4-11-7-12-10/h3-4,7-9H,1-2,5-6H2,(H,11,12,13)(H2,14,15,18)/p-1/t8-,9+/m1/s1.
What are the key properties of N-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine?
N-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine has a molecular weight of 288.29 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine is sourced from PubChem (CID 142588334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).