[(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol

C22H31N8O6P — CID 89318332

IUPAC[(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
SMILESO=P1(O)OC2C(O1)[C@@H](CO)O[C@H]2n1cnc2c(N/N=C\C3CCCC3)nc(N/N=C\C3CCCC3)nc21
InChIInChI=1S/C22H31N8O6P/c31-11-15-17-18(36-37(32,33)35-17)21(34-15)30-12-23-16-19(28-24-9-13-5-1-2-6-13)26-22(27-20(16)30)29-25-10-14-7-3-4-8-14/h9-10,12-15,17-18,21,31H,1-8,11H2,(H,32,33)(H2,26,27,28,29)/b24-9-,25-10-/t15-,17?,18?,21-/m1/s1
InChIKeyCUNLHTFHRIWBBT-SWMNJHDDSA-N
MW534.51 g/mol
LogP2.78
Rot. Bonds8

About [(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol

[(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol (PubChem CID 89318332) has the molecular formula C22H31N8O6P and a molecular weight of 534.51 g/mol. Its IUPAC name is [(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol.

Molecular Properties

Compound Name[(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
PubChem CID89318332
Molecular FormulaC22H31N8O6P
Molecular Weight534.51 g/mol
Exact Mass534.21
IUPAC Name[(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
SMILESO=P1(O)OC2C(O1)[C@@H](CO)O[C@H]2n1cnc2c(N/N=C\C3CCCC3)nc(N/N=C\C3CCCC3)nc21
InChIInChI=1S/C22H31N8O6P/c31-11-15-17-18(36-37(32,33)35-17)21(34-15)30-12-23-16-19(28-24-9-13-5-1-2-6-13)26-22(27-20(16)30)29-25-10-14-7-3-4-8-14/h9-10,12-15,17-18,21,31H,1-8,11H2,(H,32,33)(H2,26,27,28,29)/b24-9-,25-10-/t15-,17?,18?,21-/m1/s1
InChIKeyCUNLHTFHRIWBBT-SWMNJHDDSA-N
XLogP2.78
TPSA177.60 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;methane
CID 172954720
(2R,3R,4R,5R)-2-[6-amino-2-[2-(cyclohexylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 175676689
2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+)
CID 135534510
[(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
CID 86308128
[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
CID 46780086
2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 22617603
CID 131865007
CID 131865007
(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-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067337
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol;N,N-diethylethanamine
CID 154790000
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine
CID 154790001
[(1R,2R,4R,5R)-4-[6-(cyclopentylamino)purin-9-yl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10543507

Frequently Asked Questions

What is the IUPAC name of [(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol?
The IUPAC name of [(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol (CID 89318332) is [(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol.
What is the SMILES notation for [(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol?
The canonical SMILES for [(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol is O=P1(O)OC2C(O1)[C@@H](CO)O[C@H]2n1cnc2c(N/N=C\C3CCCC3)nc(N/N=C\C3CCCC3)nc21.
What is the InChIKey of [(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol?
The InChIKey is CUNLHTFHRIWBBT-SWMNJHDDSA-N. The full InChI is InChI=1S/C22H31N8O6P/c31-11-15-17-18(36-37(32,33)35-17)21(34-15)30-12-23-16-19(28-24-9-13-5-1-2-6-13)26-22(27-20(16)30)29-25-10-14-7-3-4-8-14/h9-10,12-15,17-18,21,31H,1-8,11H2,(H,32,33)(H2,26,27,28,29)/b24-9-,25-10-/t15-,17?,18?,21-/m1/s1.
What are the key properties of [(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol?
[(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol has a molecular weight of 534.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R)-4-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol is sourced from PubChem (CID 89318332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).