(2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide

C16H22N8O8 — CID 135976388

IUPAC(2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide
SMILESNC(=O)CC[C@H](NC(=O)c1nn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12)C(N)=O
InChIInChI=1S/C16H22N8O8/c17-6(26)2-1-4(11(18)29)20-14(31)8-7-12(21-16(19)22-13(7)30)24(23-8)15-10(28)9(27)5(3-25)32-15/h4-5,9-10,15,25,27-28H,1-3H2,(H2,17,26)(H2,18,29)(H,20,31)(H3,19,21,22,30)/t4-,5+,9+,10+,15?/m0/s1
InChIKeyRYEHCZDJHSWINO-WRCRUNLESA-N
MW454.40 g/mol
LogP-4.84
Rot. Bonds8

About (2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide

(2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide (PubChem CID 135976388) has the molecular formula C16H22N8O8 and a molecular weight of 454.40 g/mol. Its IUPAC name is (2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide
PubChem CID135976388
Molecular FormulaC16H22N8O8
Molecular Weight454.40 g/mol
Exact Mass454.16
IUPAC Name(2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide
SMILESNC(=O)CC[C@H](NC(=O)c1nn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12)C(N)=O
InChIInChI=1S/C16H22N8O8/c17-6(26)2-1-4(11(18)29)20-14(31)8-7-12(21-16(19)22-13(7)30)24(23-8)15-10(28)9(27)5(3-25)32-15/h4-5,9-10,15,25,27-28H,1-3H2,(H2,17,26)(H2,18,29)(H,20,31)(H3,19,21,22,30)/t4-,5+,9+,10+,15?/m0/s1
InChIKeyRYEHCZDJHSWINO-WRCRUNLESA-N
XLogP-4.84
TPSA274.79 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.40
LogP ≤ 5-4.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide with MolForge

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Related Compounds

6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide
CID 135976362
2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 136928160
5-amino-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 171395660
5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135850829
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione
CID 11810023
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-3,4-dicarboxamide
CID 46875991
2-amino-5-[[[(1S,2R,3S)-2,3-dihydroxycyclopentyl]amino]methyl]-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 166174533
2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
CID 170151722
2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 171702769

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide?
The IUPAC name of (2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide (CID 135976388) is (2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide.
What is the SMILES notation for (2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide?
The canonical SMILES for (2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide is NC(=O)CC[C@H](NC(=O)c1nn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12)C(N)=O.
What is the InChIKey of (2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide?
The InChIKey is RYEHCZDJHSWINO-WRCRUNLESA-N. The full InChI is InChI=1S/C16H22N8O8/c17-6(26)2-1-4(11(18)29)20-14(31)8-7-12(21-16(19)22-13(7)30)24(23-8)15-10(28)9(27)5(3-25)32-15/h4-5,9-10,15,25,27-28H,1-3H2,(H2,17,26)(H2,18,29)(H,20,31)(H3,19,21,22,30)/t4-,5+,9+,10+,15?/m0/s1.
What are the key properties of (2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide?
(2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide has a molecular weight of 454.40 g/mol, XLogP of -4.84, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonyl]amino]pentanediamide is sourced from PubChem (CID 135976388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).