[(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol

C12H15N5O3 — CID 136715706

IUPAC[(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol
SMILES[H]/N=c1\c2[nH]cnc2ncn1[C@H]1C[C@H]2OC[C@@H](CO)[C@H]2O1
InChIInChI=1S/C12H15N5O3/c13-11-9-12(15-4-14-9)16-5-17(11)8-1-7-10(20-8)6(2-18)3-19-7/h4-8,10,13,18H,1-3H2,(H,14,15)/b13-11+/t6-,7-,8-,10-/m1/s1
InChIKeySJCOQWOMCGWUSD-DCAIHRGBSA-N
MW277.28 g/mol
LogP-0.47
Rot. Bonds2

About [(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol

[(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol (PubChem CID 136715706) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is [(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol.

Molecular Properties

Compound Name[(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol
PubChem CID136715706
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name[(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol
SMILES[H]/N=c1\c2[nH]cnc2ncn1[C@H]1C[C@H]2OC[C@@H](CO)[C@H]2O1
InChIInChI=1S/C12H15N5O3/c13-11-9-12(15-4-14-9)16-5-17(11)8-1-7-10(20-8)6(2-18)3-19-7/h4-8,10,13,18H,1-3H2,(H,14,15)/b13-11+/t6-,7-,8-,10-/m1/s1
InChIKeySJCOQWOMCGWUSD-DCAIHRGBSA-N
XLogP-0.47
TPSA109.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol?
The IUPAC name of [(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol (CID 136715706) is [(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol.
What is the SMILES notation for [(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol?
The canonical SMILES for [(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol is [H]/N=c1\c2[nH]cnc2ncn1[C@H]1C[C@H]2OC[C@@H](CO)[C@H]2O1.
What is the InChIKey of [(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol?
The InChIKey is SJCOQWOMCGWUSD-DCAIHRGBSA-N. The full InChI is InChI=1S/C12H15N5O3/c13-11-9-12(15-4-14-9)16-5-17(11)8-1-7-10(20-8)6(2-18)3-19-7/h4-8,10,13,18H,1-3H2,(H,14,15)/b13-11+/t6-,7-,8-,10-/m1/s1.
What are the key properties of [(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol?
[(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol has a molecular weight of 277.28 g/mol, XLogP of -0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol is sourced from PubChem (CID 136715706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).