6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one

C20H29N5O5 — CID 46876693

IUPAC6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
SMILESO=c1nc2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)c(NC2CCC3CCCCC3C2)[nH]1
InChIInChI=1S/C20H29N5O5/c26-8-13-15(27)16(28)19(30-13)25-9-21-14-17(23-20(29)24-18(14)25)22-12-6-5-10-3-1-2-4-11(10)7-12/h9-13,15-16,19,26-28H,1-8H2,(H2,22,23,24,29)/t10?,11?,12?,13-,15-,16-,19?/m1/s1
InChIKeyAMGMDPCLHVPPRU-TVODSTBQSA-N
MW419.48 g/mol
LogP0.50
Rot. Bonds4

About 6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one

6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one (PubChem CID 46876693) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one.

Molecular Properties

Compound Name6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
PubChem CID46876693
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Name6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
SMILESO=c1nc2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)c(NC2CCC3CCCCC3C2)[nH]1
InChIInChI=1S/C20H29N5O5/c26-8-13-15(27)16(28)19(30-13)25-9-21-14-17(23-20(29)24-18(14)25)22-12-6-5-10-3-1-2-4-11(10)7-12/h9-13,15-16,19,26-28H,1-8H2,(H2,22,23,24,29)/t10?,11?,12?,13-,15-,16-,19?/m1/s1
InChIKeyAMGMDPCLHVPPRU-TVODSTBQSA-N
XLogP0.50
TPSA145.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one with MolForge

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Related Compounds

9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)-1H-purin-2-one
CID 15216863
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
CID 59801633
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one
CID 71388972
(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
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3R,4S,5R)-2-[2,6-bis(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585168
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfinyl-1H-purin-6-one
CID 135503815

Frequently Asked Questions

What is the IUPAC name of 6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one?
The IUPAC name of 6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one (CID 46876693) is 6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one.
What is the SMILES notation for 6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one?
The canonical SMILES for 6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one is O=c1nc2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)c(NC2CCC3CCCCC3C2)[nH]1.
What is the InChIKey of 6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one?
The InChIKey is AMGMDPCLHVPPRU-TVODSTBQSA-N. The full InChI is InChI=1S/C20H29N5O5/c26-8-13-15(27)16(28)19(30-13)25-9-21-14-17(23-20(29)24-18(14)25)22-12-6-5-10-3-1-2-4-11(10)7-12/h9-13,15-16,19,26-28H,1-8H2,(H2,22,23,24,29)/t10?,11?,12?,13-,15-,16-,19?/m1/s1.
What are the key properties of 6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one?
6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one has a molecular weight of 419.48 g/mol, XLogP of 0.50, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one is sourced from PubChem (CID 46876693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).