(2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol

C15H21N5O4 — CID 69457739

IUPAC(2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol
SMILESC[C@]1(O)CO[C@H](CO)[C@@]1(O)n1ccc2c(NC3CC3)nc(N)nc21
InChIInChI=1S/C15H21N5O4/c1-14(22)7-24-10(6-21)15(14,23)20-5-4-9-11(17-8-2-3-8)18-13(16)19-12(9)20/h4-5,8,10,21-23H,2-3,6-7H2,1H3,(H3,16,17,18,19)/t10-,14+,15+/m1/s1
InChIKeyMKYKGVHUSUKDIN-ONERCXAPSA-N
MW335.36 g/mol
LogP-0.62
Rot. Bonds4

About (2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol

(2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol (PubChem CID 69457739) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol
PubChem CID69457739
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name(2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol
SMILESC[C@]1(O)CO[C@H](CO)[C@@]1(O)n1ccc2c(NC3CC3)nc(N)nc21
InChIInChI=1S/C15H21N5O4/c1-14(22)7-24-10(6-21)15(14,23)20-5-4-9-11(17-8-2-3-8)18-13(16)19-12(9)20/h4-5,8,10,21-23H,2-3,6-7H2,1H3,(H3,16,17,18,19)/t10-,14+,15+/m1/s1
InChIKeyMKYKGVHUSUKDIN-ONERCXAPSA-N
XLogP-0.62
TPSA138.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol with MolForge

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Related Compounds

Tubercidin
CID 6245
5'-Methylthiotubercidin
CID 188350
7-Deaza-2'-C-methyladenosine
CID 3011893
(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol
CID 130418846
7-(3-Deoxy-beta-D-erythro-pentofuranosyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 97454
7-(2-C-Ethynyl-beta-D-ribofuranosyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 44633776
7-beta-D-Arabinofuranosyl-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 3007918
n-Hydroxy-7-pentofuranosyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 275781
4-[(3-Methylbut-2-en-1-yl)amino]-7-pentofuranosyl-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 289018
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol
CID 3010376
(2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 3010377
(2R,3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 3011897

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol (CID 69457739) is (2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol is C[C@]1(O)CO[C@H](CO)[C@@]1(O)n1ccc2c(NC3CC3)nc(N)nc21.
What is the InChIKey of (2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol?
The InChIKey is MKYKGVHUSUKDIN-ONERCXAPSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-14(22)7-24-10(6-21)15(14,23)20-5-4-9-11(17-8-2-3-8)18-13(16)19-12(9)20/h4-5,8,10,21-23H,2-3,6-7H2,1H3,(H3,16,17,18,19)/t10-,14+,15+/m1/s1.
What are the key properties of (2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol?
(2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol has a molecular weight of 335.36 g/mol, XLogP of -0.62, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-[2-amino-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolane-3,4-diol is sourced from PubChem (CID 69457739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).