5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

C10H14N6O3S — CID 170851339

IUPAC5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESNc1nc2c([C@@H]3N[C@H](CS)[C@@H](O)[C@H]3O)[nH]nc2c(=O)[nH]1
InChIInChI=1S/C10H14N6O3S/c11-10-13-3-4(15-16-6(3)9(19)14-10)5-8(18)7(17)2(1-20)12-5/h2,5,7-8,12,17-18,20H,1H2,(H,15,16)(H3,11,13,14,19)/t2-,5+,7-,8+/m1/s1
InChIKeyVBQSDUGHDNTLFC-ORRXGJHYSA-N
MW298.33 g/mol
LogP-2.11
Rot. Bonds2

About 5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 170851339) has the molecular formula C10H14N6O3S and a molecular weight of 298.33 g/mol. Its IUPAC name is 5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
PubChem CID170851339
Molecular FormulaC10H14N6O3S
Molecular Weight298.33 g/mol
Exact Mass298.08
IUPAC Name5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESNc1nc2c([C@@H]3N[C@H](CS)[C@@H](O)[C@H]3O)[nH]nc2c(=O)[nH]1
InChIInChI=1S/C10H14N6O3S/c11-10-13-3-4(15-16-6(3)9(19)14-10)5-8(18)7(17)2(1-20)12-5/h2,5,7-8,12,17-18,20H,1H2,(H,15,16)(H3,11,13,14,19)/t2-,5+,7-,8+/m1/s1
InChIKeyVBQSDUGHDNTLFC-ORRXGJHYSA-N
XLogP-2.11
TPSA152.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.33
LogP ≤ 5-2.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135546509
2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one
CID 123806414
2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135753513
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 166559481
[(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid)
CID 143157589
2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one
CID 135460964
2-amino-7-[[3-hydroxy-2-(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135875970
2-amino-9-[(1S,4S,5R)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135459779
2-amino-5,8-dihydroxy-3H-quinazolin-4-one
CID 137175521
5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135011179
2,4-diamino-5-(3-methylbut-2-enyl)-1H-pyrimidin-6-one
CID 135420445
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (CID 170851339) is 5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is Nc1nc2c([C@@H]3N[C@H](CS)[C@@H](O)[C@H]3O)[nH]nc2c(=O)[nH]1.
What is the InChIKey of 5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is VBQSDUGHDNTLFC-ORRXGJHYSA-N. The full InChI is InChI=1S/C10H14N6O3S/c11-10-13-3-4(15-16-6(3)9(19)14-10)5-8(18)7(17)2(1-20)12-5/h2,5,7-8,12,17-18,20H,1H2,(H,15,16)(H3,11,13,14,19)/t2-,5+,7-,8+/m1/s1.
What are the key properties of 5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 298.33 g/mol, XLogP of -2.11, 2 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 170851339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).