(2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol

C16H21N5O3 — CID 10782729

IUPAC(2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCCC#Cc1nn([C@H]2C[C@H](O)[C@@H](CO)O2)c2ncnc(N)c12
InChIInChI=1S/C16H21N5O3/c1-2-3-4-5-6-10-14-15(17)18-9-19-16(14)21(20-10)13-7-11(23)12(8-22)24-13/h9,11-13,22-23H,2-4,7-8H2,1H3,(H2,17,18,19)/t11-,12+,13+/m0/s1
InChIKeyJCDNTRRHPCWUQU-YNEHKIRRSA-N
MW331.38 g/mol
LogP0.59
Rot. Bonds4

About (2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 10782729) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is (2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID10782729
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name(2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCCC#Cc1nn([C@H]2C[C@H](O)[C@@H](CO)O2)c2ncnc(N)c12
InChIInChI=1S/C16H21N5O3/c1-2-3-4-5-6-10-14-15(17)18-9-19-16(14)21(20-10)13-7-11(23)12(8-22)24-13/h9,11-13,22-23H,2-4,7-8H2,1H3,(H2,17,18,19)/t11-,12+,13+/m0/s1
InChIKeyJCDNTRRHPCWUQU-YNEHKIRRSA-N
XLogP0.59
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512593
6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 139835523
(2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 56956677
(2R,3S,5R)-5-(4-amino-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 13008896
6-amino-3-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136740351
(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512596
(2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 122204729
(2R,3S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 14188467
2-(hydroxymethyl)-5-(4-methoxy-3-methylpyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol
CID 144726695
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 10782729) is (2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol is CCCCC#Cc1nn([C@H]2C[C@H](O)[C@@H](CO)O2)c2ncnc(N)c12.
What is the InChIKey of (2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is JCDNTRRHPCWUQU-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-2-3-4-5-6-10-14-15(17)18-9-19-16(14)21(20-10)13-7-11(23)12(8-22)24-13/h9,11-13,22-23H,2-4,7-8H2,1H3,(H2,17,18,19)/t11-,12+,13+/m0/s1.
What are the key properties of (2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 331.38 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 10782729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).