(3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H18N4O5 — CID 139484509

IUPAC(3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCn1ccc2c1c1c(-c3ccco3)ncnc1n2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18N4O5/c1-21-5-4-9-14(21)12-13(10-3-2-6-26-10)19-8-20-17(12)22(9)18-16(25)15(24)11(7-23)27-18/h2-6,8,11,15-16,18,23-25H,7H2,1H3/t11-,15-,16-,18?/m1/s1
InChIKeyKSVFMNVMXIWEAW-WJSWCAIKSA-N
MW370.37 g/mol
LogP0.79
Rot. Bonds3

About (3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 139484509) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is (3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID139484509
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name(3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCn1ccc2c1c1c(-c3ccco3)ncnc1n2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18N4O5/c1-21-5-4-9-14(21)12-13(10-3-2-6-26-10)19-8-20-17(12)22(9)18-16(25)15(24)11(7-23)27-18/h2-6,8,11,15-16,18,23-25H,7H2,1H3/t11-,15-,16-,18?/m1/s1
InChIKeyKSVFMNVMXIWEAW-WJSWCAIKSA-N
XLogP0.79
TPSA118.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(3R,4S,5R)-2-[12-(furan-3-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 139484511
(2R,3R,4S,5R)-2-[5-fluoro-4-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44626762
4-amino-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 54764933
(2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 151066980
(3R,4S,5R)-2-(4,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 118636138
(2R,3R,4S,5R)-2-[8-(dimethylamino)-6-phenylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10937570
(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59070010
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one
CID 11035318
(2R,3R,4S,5R)-2-[6-amino-8-[2-(1-methylpyrrol-2-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034954
(2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71770929
(2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 86576166
(2R,3R,4R,5S)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604676

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 139484509) is (3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Cn1ccc2c1c1c(-c3ccco3)ncnc1n2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is KSVFMNVMXIWEAW-WJSWCAIKSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-21-5-4-9-14(21)12-13(10-3-2-6-26-10)19-8-20-17(12)22(9)18-16(25)15(24)11(7-23)27-18/h2-6,8,11,15-16,18,23-25H,7H2,1H3/t11-,15-,16-,18?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 370.37 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 139484509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).