(2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol

C16H25N5O4 — CID 18646883

IUPAC(2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol
SMILESNC1=C2N=CN([C@@H]3O[C@H](COC4CCCCC4)[C@@H](O)[C@H]3O)C2N=CN1
InChIInChI=1S/C16H25N5O4/c17-14-11-15(19-7-18-14)21(8-20-11)16-13(23)12(22)10(25-16)6-24-9-4-2-1-3-5-9/h7-10,12-13,15-16,22-23H,1-6,17H2,(H,18,19)/t10-,12-,13-,15?,16-/m1/s1
InChIKeyCTIHPZXNXMLMEM-MIWZLHRFSA-N
MW351.41 g/mol
LogP-0.79
Rot. Bonds4

About (2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol (PubChem CID 18646883) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol
PubChem CID18646883
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol
SMILESNC1=C2N=CN([C@@H]3O[C@H](COC4CCCCC4)[C@@H](O)[C@H]3O)C2N=CN1
InChIInChI=1S/C16H25N5O4/c17-14-11-15(19-7-18-14)21(8-20-11)16-13(23)12(22)10(25-16)6-24-9-4-2-1-3-5-9/h7-10,12-13,15-16,22-23H,1-6,17H2,(H,18,19)/t10-,12-,13-,15?,16-/m1/s1
InChIKeyCTIHPZXNXMLMEM-MIWZLHRFSA-N
XLogP-0.79
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(phosphanyloxymethyl)oxolane-3,4-diol
CID 155282484
[(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate
CID 137349758
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol
CID 87823081
2-(6-amino-3-methyl-4H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 77151545
[(2R,3S,4R,5R)-5-(6-amino-3-phosphono-4H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 173231731
(4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 124794322
[(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 66553118
2-(6-amino-2-cyclohexyloxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842853
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyrrolidine-2-carboxylate
CID 51000843
(3R,4S,5R)-2-(4-amino-2H-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54568488
2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol
CID 166776153

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol (CID 18646883) is (2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol is NC1=C2N=CN([C@@H]3O[C@H](COC4CCCCC4)[C@@H](O)[C@H]3O)C2N=CN1.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol?
The InChIKey is CTIHPZXNXMLMEM-MIWZLHRFSA-N. The full InChI is InChI=1S/C16H25N5O4/c17-14-11-15(19-7-18-14)21(8-20-11)16-13(23)12(22)10(25-16)6-24-9-4-2-1-3-5-9/h7-10,12-13,15-16,22-23H,1-6,17H2,(H,18,19)/t10-,12-,13-,15?,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol has a molecular weight of 351.41 g/mol, XLogP of -0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-amino-1,4-dihydropurin-9-yl)-5-(cyclohexyloxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 18646883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).