(2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

C17H23N5O3 — CID 512593

IUPAC(2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCCCC#Cc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C17H23N5O3/c1-2-3-4-5-6-7-13-21-15-16(18)19-10-20-17(15)22(13)14-8-11(24)12(9-23)25-14/h10-12,14,23-24H,2-5,8-9H2,1H3,(H2,18,19,20)/t11-,12+,14+/m0/s1
InChIKeyMHPPOIPYUIABAQ-OUCADQQQSA-N
MW345.40 g/mol
LogP0.98
Rot. Bonds5

About (2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 512593) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID512593
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCCCC#Cc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C17H23N5O3/c1-2-3-4-5-6-7-13-21-15-16(18)19-10-20-17(15)22(13)14-8-11(24)12(9-23)25-14/h10-12,14,23-24H,2-5,8-9H2,1H3,(H2,18,19,20)/t11-,12+,14+/m0/s1
InChIKeyMHPPOIPYUIABAQ-OUCADQQQSA-N
XLogP0.98
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.98
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,3R,4S,5R)-2-(6-amino-8-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 15119234
(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512596
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
(2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10782729
(2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 175676889
(2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23584457
(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
(2R,3S,5R)-5-[6-amino-8-(2-trimethylsilylethylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10833864
(2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 89283247
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(2R,5R)-5-(6-amino-8-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 163296362

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 512593) is (2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol is CCCCCC#Cc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is MHPPOIPYUIABAQ-OUCADQQQSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-2-3-4-5-6-7-13-21-15-16(18)19-10-20-17(15)22(13)14-8-11(24)12(9-23)25-14/h10-12,14,23-24H,2-5,8-9H2,1H3,(H2,18,19,20)/t11-,12+,14+/m0/s1.
What are the key properties of (2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 345.40 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 512593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).