(2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide

C23H31ClN6O3 — CID 152637979

IUPAC(2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(c1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C(C1CC1)C1CC1
InChIInChI=1S/C23H31ClN6O3/c1-9(2)14(25)22(33)30(16(10-3-4-10)11-5-6-11)21-15-20(27-23(24)28-21)29(8-26-15)17-12-7-13(12)18(31)19(17)32/h8-14,16-19,31-32H,3-7,25H2,1-2H3/t12-,13+,14-,17+,18+,19-/m0/s1
InChIKeyZEYDJFWFRRJKDM-CJDNHNOYSA-N
MW474.99 g/mol
LogP1.90
Rot. Bonds7

About (2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide

(2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide (PubChem CID 152637979) has the molecular formula C23H31ClN6O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide
PubChem CID152637979
Molecular FormulaC23H31ClN6O3
Molecular Weight474.99 g/mol
Exact Mass474.21
IUPAC Name(2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(c1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C(C1CC1)C1CC1
InChIInChI=1S/C23H31ClN6O3/c1-9(2)14(25)22(33)30(16(10-3-4-10)11-5-6-11)21-15-20(27-23(24)28-21)29(8-26-15)17-12-7-13(12)18(31)19(17)32/h8-14,16-19,31-32H,3-7,25H2,1-2H3/t12-,13+,14-,17+,18+,19-/m0/s1
InChIKeyZEYDJFWFRRJKDM-CJDNHNOYSA-N
XLogP1.90
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide (CID 152637979) is (2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide is CC(C)[C@H](N)C(=O)N(c1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C(C1CC1)C1CC1.
What is the InChIKey of (2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide?
The InChIKey is ZEYDJFWFRRJKDM-CJDNHNOYSA-N. The full InChI is InChI=1S/C23H31ClN6O3/c1-9(2)14(25)22(33)30(16(10-3-4-10)11-5-6-11)21-15-20(27-23(24)28-21)29(8-26-15)17-12-7-13(12)18(31)19(17)32/h8-14,16-19,31-32H,3-7,25H2,1-2H3/t12-,13+,14-,17+,18+,19-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide?
(2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide has a molecular weight of 474.99 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide is sourced from PubChem (CID 152637979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).