(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol

C18H18Cl2N4O4 — CID 137479770

IUPAC(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@@H]([C@H](O)c2ccc(Cl)c(Cl)c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C18H18Cl2N4O4/c1-18(27)13(26)17(24-5-4-9-15(21)22-7-23-16(9)24)28-14(18)12(25)8-2-3-10(19)11(20)6-8/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,17-,18+/m1/s1
InChIKeyNVZVVFMXEHOMQR-FOOXYVKASA-N
MW425.27 g/mol
LogP2.06
Rot. Bonds3

About (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol

(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol (PubChem CID 137479770) has the molecular formula C18H18Cl2N4O4 and a molecular weight of 425.27 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol
PubChem CID137479770
Molecular FormulaC18H18Cl2N4O4
Molecular Weight425.27 g/mol
Exact Mass424.07
IUPAC Name(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@@H]([C@H](O)c2ccc(Cl)c(Cl)c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C18H18Cl2N4O4/c1-18(27)13(26)17(24-5-4-9-15(21)22-7-23-16(9)24)28-14(18)12(25)8-2-3-10(19)11(20)6-8/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,17-,18+/m1/s1
InChIKeyNVZVVFMXEHOMQR-FOOXYVKASA-N
XLogP2.06
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122497020
Prmt5-IN-2
CID 122497021
Lly-283
CID 122669401
US10428104, Example 85
CID 122482704
US11220524, Example 20
CID 154029228
2-[[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetaldehyde
CID 138753159
(2S,3S,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 168274283
(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122482709
US10428104, Example 60
CID 122482730
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(2,2-dimethoxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135308090
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride
CID 135308504
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol
CID 135308815

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol (CID 137479770) is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@@H]([C@H](O)c2ccc(Cl)c(Cl)c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol?
The InChIKey is NVZVVFMXEHOMQR-FOOXYVKASA-N. The full InChI is InChI=1S/C18H18Cl2N4O4/c1-18(27)13(26)17(24-5-4-9-15(21)22-7-23-16(9)24)28-14(18)12(25)8-2-3-10(19)11(20)6-8/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,17-,18+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol?
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol has a molecular weight of 425.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 137479770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).