(2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol

C20H31FN6O3 — CID 156542798

IUPAC(2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol
SMILESCC1C(F)c2c(N)ncnc2N1[C@@H]1O[C@H](CN2CCCC23CCNCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H31FN6O3/c1-11-14(21)13-17(22)24-10-25-18(13)27(11)19-16(29)15(28)12(30-19)9-26-8-2-3-20(26)4-6-23-7-5-20/h10-12,14-16,19,23,28-29H,2-9H2,1H3,(H2,22,24,25)/t11?,12-,14?,15-,16-,19-/m1/s1
InChIKeyNXDICSYZOYIMKL-CTKKJMPRSA-N
MW422.51 g/mol
LogP-0.06
Rot. Bonds3

About (2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol (PubChem CID 156542798) has the molecular formula C20H31FN6O3 and a molecular weight of 422.51 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol
PubChem CID156542798
Molecular FormulaC20H31FN6O3
Molecular Weight422.51 g/mol
Exact Mass422.24
IUPAC Name(2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol
SMILESCC1C(F)c2c(N)ncnc2N1[C@@H]1O[C@H](CN2CCCC23CCNCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H31FN6O3/c1-11-14(21)13-17(22)24-10-25-18(13)27(11)19-16(29)15(28)12(30-19)9-26-8-2-3-20(26)4-6-23-7-5-20/h10-12,14-16,19,23,28-29H,2-9H2,1H3,(H2,22,24,25)/t11?,12-,14?,15-,16-,19-/m1/s1
InChIKeyNXDICSYZOYIMKL-CTKKJMPRSA-N
XLogP-0.06
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol
CID 130418744
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol
CID 130418785
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[8-(furan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
CID 130419243
9-[5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolan-2-yl]purin-6-amine
CID 145364999
(2R,3R,4S,5R)-2-(6-amino-7-fluoro-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174585334
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3,3-difluoro-8-(3-methylbutyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
CID 130418991
7-[(2R,5S)-5-(1,9-diazaspiro[5.5]undecan-1-ylmethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 145365015
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
CID 130418984
1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decane
CID 83618580
(1S,2R,3R,5R)-3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 167461711
(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 59996248
(2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 87074451

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol (CID 156542798) is (2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol is CC1C(F)c2c(N)ncnc2N1[C@@H]1O[C@H](CN2CCCC23CCNCC3)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol?
The InChIKey is NXDICSYZOYIMKL-CTKKJMPRSA-N. The full InChI is InChI=1S/C20H31FN6O3/c1-11-14(21)13-17(22)24-10-25-18(13)27(11)19-16(29)15(28)12(30-19)9-26-8-2-3-20(26)4-6-23-7-5-20/h10-12,14-16,19,23,28-29H,2-9H2,1H3,(H2,22,24,25)/t11?,12-,14?,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol has a molecular weight of 422.51 g/mol, XLogP of -0.06, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-amino-5-fluoro-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 156542798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).