(2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C22H23N5O5 — CID 69424287

IUPAC(2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(C#CCOc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H23N5O5/c28-11-15-18(29)19(30)22(32-15)27-12-23-17-20(24-13-8-9-13)25-16(26-21(17)27)7-4-10-31-14-5-2-1-3-6-14/h1-3,5-6,12-13,15,18-19,22,28-30H,8-11H2,(H,24,25,26)/t15-,18-,19-,22-/m1/s1
InChIKeyNRIWNBJOUOJEOV-CIVUBGFFSA-N
MW437.46 g/mol
LogP0.44
Rot. Bonds6

About (2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 69424287) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID69424287
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name(2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(C#CCOc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H23N5O5/c28-11-15-18(29)19(30)22(32-15)27-12-23-17-20(24-13-8-9-13)25-16(26-21(17)27)7-4-10-31-14-5-2-1-3-6-14/h1-3,5-6,12-13,15,18-19,22,28-30H,8-11H2,(H,24,25,26)/t15-,18-,19-,22-/m1/s1
InChIKeyNRIWNBJOUOJEOV-CIVUBGFFSA-N
XLogP0.44
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-phenoxyprop-1-ynyl)-6-(propan-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 69425822
(2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 160536225
(3R,4S,5R)-2-[2-anilino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874233
(2R,3R,4S,5R)-2-[2,6-bis(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585168
(2R,3R,4S,5R)-2-[6-[(4-hydroxycyclohexyl)amino]-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54439971
phenyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25093963
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
(2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 45073432

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 69424287) is (2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(C#CCOc4ccccc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NRIWNBJOUOJEOV-CIVUBGFFSA-N. The full InChI is InChI=1S/C22H23N5O5/c28-11-15-18(29)19(30)22(32-15)27-12-23-17-20(24-13-8-9-13)25-16(26-21(17)27)7-4-10-31-14-5-2-1-3-6-14/h1-3,5-6,12-13,15,18-19,22,28-30H,8-11H2,(H,24,25,26)/t15-,18-,19-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 437.46 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 69424287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).