(2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol

C9H15N5O2 — CID 512274

IUPAC(2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol
SMILESNC1=NCc2ncn(CC[C@H](O)CO)c2N1
InChIInChI=1S/C9H15N5O2/c10-9-11-3-7-8(13-9)14(5-12-7)2-1-6(16)4-15/h5-6,15-16H,1-4H2,(H3,10,11,13)/t6-/m0/s1
InChIKeyXKFDHONFSRSGPK-LURJTMIESA-N
MW225.25 g/mol
LogP-1.13
Rot. Bonds4

About (2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol

(2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol (PubChem CID 512274) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is (2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol.

Molecular Properties

Compound Name(2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol
PubChem CID512274
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name(2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol
SMILESNC1=NCc2ncn(CC[C@H](O)CO)c2N1
InChIInChI=1S/C9H15N5O2/c10-9-11-3-7-8(13-9)14(5-12-7)2-1-6(16)4-15/h5-6,15-16H,1-4H2,(H3,10,11,13)/t6-/m0/s1
InChIKeyXKFDHONFSRSGPK-LURJTMIESA-N
XLogP-1.13
TPSA108.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol?
The IUPAC name of (2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol (CID 512274) is (2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol.
What is the SMILES notation for (2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol?
The canonical SMILES for (2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol is NC1=NCc2ncn(CC[C@H](O)CO)c2N1.
What is the InChIKey of (2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol?
The InChIKey is XKFDHONFSRSGPK-LURJTMIESA-N. The full InChI is InChI=1S/C9H15N5O2/c10-9-11-3-7-8(13-9)14(5-12-7)2-1-6(16)4-15/h5-6,15-16H,1-4H2,(H3,10,11,13)/t6-/m0/s1.
What are the key properties of (2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol?
(2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol has a molecular weight of 225.25 g/mol, XLogP of -1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-amino-3,6-dihydropurin-9-yl)butane-1,2-diol is sourced from PubChem (CID 512274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).