(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol

C23H29N5O6 — CID 67431601

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCOc1cccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C23H29N5O6/c1-32-14-5-2-4-13(8-14)10-33-16-7-3-6-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)34-23/h2,4-5,8,11-12,15-17,19-20,23,29-31H,3,6-7,9-10H2,1H3,(H,24,25,27)/t15-,16-,17-,19-,20-,23-/m1/s1
InChIKeyDKXQAUQBUSRNHS-PAXAQNQPSA-N
MW471.51 g/mol
LogP1.00
Rot. Bonds8

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 67431601) has the molecular formula C23H29N5O6 and a molecular weight of 471.51 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID67431601
Molecular FormulaC23H29N5O6
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCOc1cccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C23H29N5O6/c1-32-14-5-2-4-13(8-14)10-33-16-7-3-6-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)34-23/h2,4-5,8,11-12,15-17,19-20,23,29-31H,3,6-7,9-10H2,1H3,(H,24,25,27)/t15-,16-,17-,19-,20-,23-/m1/s1
InChIKeyDKXQAUQBUSRNHS-PAXAQNQPSA-N
XLogP1.00
TPSA144.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol (CID 67431601) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol is COc1cccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is DKXQAUQBUSRNHS-PAXAQNQPSA-N. The full InChI is InChI=1S/C23H29N5O6/c1-32-14-5-2-4-13(8-14)10-33-16-7-3-6-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)34-23/h2,4-5,8,11-12,15-17,19-20,23,29-31H,3,6-7,9-10H2,1H3,(H,24,25,27)/t15-,16-,17-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 471.51 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 67431601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).