4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide

C13H18N6O5 — CID 159093789

IUPAC4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide
SMILESC[C@]1(O)C(n2cc(C(N)=NO)c3c(N)ncnc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C13H18N6O5/c1-13(22)8(21)6(3-20)24-12(13)19-2-5(9(14)18-23)7-10(15)16-4-17-11(7)19/h2,4,6,8,12,20-23H,3H2,1H3,(H2,14,18)(H2,15,16,17)/t6-,8-,12?,13-/m1/s1
InChIKeyKCKBOTVZEMHWKU-XNBWUHACSA-N
MW338.32 g/mol
LogP-1.89
Rot. Bonds3

About 4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide

4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide (PubChem CID 159093789) has the molecular formula C13H18N6O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide.

Molecular Properties

Compound Name4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide
PubChem CID159093789
Molecular FormulaC13H18N6O5
Molecular Weight338.32 g/mol
Exact Mass338.13
IUPAC Name4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide
SMILESC[C@]1(O)C(n2cc(C(N)=NO)c3c(N)ncnc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C13H18N6O5/c1-13(22)8(21)6(3-20)24-12(13)19-2-5(9(14)18-23)7-10(15)16-4-17-11(7)19/h2,4,6,8,12,20-23H,3H2,1H3,(H2,14,18)(H2,15,16,17)/t6-,8-,12?,13-/m1/s1
InChIKeyKCKBOTVZEMHWKU-XNBWUHACSA-N
XLogP-1.89
TPSA185.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.32
LogP ≤ 5-1.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 58645414
ethyl 4-amino-7-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71178597
(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 90191232
(4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 71178652
(3R)-2-[4-amino-5-[(E)-hydrazinylidenemethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58763896
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate
CID 91189542
(2R,3R,4R,5R)-2-(4-amino-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46185996
(2R,3R,4R,5R)-2-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 15956205
7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 10043628
7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 46877143
(2R,3R,4R,5R)-2-[4-amino-5-[di(propan-2-yloxy)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 11281315

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The IUPAC name of 4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide (CID 159093789) is 4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide.
What is the SMILES notation for 4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The canonical SMILES for 4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide is C[C@]1(O)C(n2cc(C(N)=NO)c3c(N)ncnc32)O[C@H](CO)[C@H]1O.
What is the InChIKey of 4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The InChIKey is KCKBOTVZEMHWKU-XNBWUHACSA-N. The full InChI is InChI=1S/C13H18N6O5/c1-13(22)8(21)6(3-20)24-12(13)19-2-5(9(14)18-23)7-10(15)16-4-17-11(7)19/h2,4,6,8,12,20-23H,3H2,1H3,(H2,14,18)(H2,15,16,17)/t6-,8-,12?,13-/m1/s1.
What are the key properties of 4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide?
4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide has a molecular weight of 338.32 g/mol, XLogP of -1.89, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide is sourced from PubChem (CID 159093789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).