(1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol

C17H23N5O3 — CID 11439376

IUPAC(1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol
SMILESOCC1(CO)C[C@H]2C[C@@H]1[C@H](O)[C@H]2n1cnc2c(NC3CC3)ncnc21
InChIInChI=1S/C17H23N5O3/c23-5-17(6-24)4-9-3-11(17)14(25)13(9)22-8-20-12-15(21-10-1-2-10)18-7-19-16(12)22/h7-11,13-14,23-25H,1-6H2,(H,18,19,21)/t9-,11-,13+,14+/m1/s1
InChIKeyDICAGKHATDXFCE-RCCPXBDUSA-N
MW345.40 g/mol
LogP0.31
Rot. Bonds5

About (1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol

(1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 11439376) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID11439376
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol
SMILESOCC1(CO)C[C@H]2C[C@@H]1[C@H](O)[C@H]2n1cnc2c(NC3CC3)ncnc21
InChIInChI=1S/C17H23N5O3/c23-5-17(6-24)4-9-3-11(17)14(25)13(9)22-8-20-12-15(21-10-1-2-10)18-7-19-16(12)22/h7-11,13-14,23-25H,1-6H2,(H,18,19,21)/t9-,11-,13+,14+/m1/s1
InChIKeyDICAGKHATDXFCE-RCCPXBDUSA-N
XLogP0.31
TPSA116.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876117
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
[(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride
CID 10641091
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
(1R,2R,3S,4R,5S)-4-[6-[di(cyclobutyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 155512086
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
[(1R,2R,4R,5R)-4-[6-(cyclopentylamino)purin-9-yl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10543507
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylaminomethyl)oxolane-3,4-diol
CID 71450934
(2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol
CID 141279232
2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol (CID 11439376) is (1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol is OCC1(CO)C[C@H]2C[C@@H]1[C@H](O)[C@H]2n1cnc2c(NC3CC3)ncnc21.
What is the InChIKey of (1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is DICAGKHATDXFCE-RCCPXBDUSA-N. The full InChI is InChI=1S/C17H23N5O3/c23-5-17(6-24)4-9-3-11(17)14(25)13(9)22-8-20-12-15(21-10-1-2-10)18-7-19-16(12)22/h7-11,13-14,23-25H,1-6H2,(H,18,19,21)/t9-,11-,13+,14+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol?
(1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 345.40 g/mol, XLogP of 0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 11439376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).