(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C24H38N6O4 — CID 44585185

IUPAC(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)nc(NC4CCCCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H38N6O4/c31-13-17-19(32)20(33)23(34-17)30-14-25-18-21(26-15-9-5-1-2-6-10-15)28-24(29-22(18)30)27-16-11-7-3-4-8-12-16/h14-17,19-20,23,31-33H,1-13H2,(H2,26,27,28,29)/t17-,19-,20-,23-/m1/s1
InChIKeyQPFSHGLBLXUSQV-ZDXOVATRSA-N
MW474.61 g/mol
LogP2.71
Rot. Bonds6

About (2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 44585185) has the molecular formula C24H38N6O4 and a molecular weight of 474.61 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID44585185
Molecular FormulaC24H38N6O4
Molecular Weight474.61 g/mol
Exact Mass474.30
IUPAC Name(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)nc(NC4CCCCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H38N6O4/c31-13-17-19(32)20(33)23(34-17)30-14-25-18-21(26-15-9-5-1-2-6-10-15)28-24(29-22(18)30)27-16-11-7-3-4-8-12-16/h14-17,19-20,23,31-33H,1-13H2,(H2,26,27,28,29)/t17-,19-,20-,23-/m1/s1
InChIKeyQPFSHGLBLXUSQV-ZDXOVATRSA-N
XLogP2.71
TPSA137.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(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-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067337
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
(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
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(3R,4S,5R)-2-[2-anilino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874233
(2R,3R,4S,5R)-2-[6-[(4-hydroxycyclohexyl)amino]-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54439971
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 58774174
(3R,4S,5R)-2-[6-(cyclopentylamino)-2-(3,5-dimethylpyrazol-3-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 68850976

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 44585185) is (2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)nc(NC4CCCCCC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QPFSHGLBLXUSQV-ZDXOVATRSA-N. The full InChI is InChI=1S/C24H38N6O4/c31-13-17-19(32)20(33)23(34-17)30-14-25-18-21(26-15-9-5-1-2-6-10-15)28-24(29-22(18)30)27-16-11-7-3-4-8-12-16/h14-17,19-20,23,31-33H,1-13H2,(H2,26,27,28,29)/t17-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 474.61 g/mol, XLogP of 2.71, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 44585185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).