(2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

C13H21N7O3 — CID 46876263

IUPAC(2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
SMILESNCCCNC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H21N7O3/c14-2-1-3-16-4-7-9(21)10(22)13(23-7)20-6-19-8-11(15)17-5-18-12(8)20/h5-7,9-10,13,16,21-22H,1-4,14H2,(H2,15,17,18)/t7-,9-,10-,13?/m1/s1
InChIKeyMSHFOWYMHIZSJV-RJNFYWFKSA-N
MW323.36 g/mol
LogP-2.03
Rot. Bonds6

About (2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

(2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (PubChem CID 46876263) has the molecular formula C13H21N7O3 and a molecular weight of 323.36 g/mol. Its IUPAC name is (2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
PubChem CID46876263
Molecular FormulaC13H21N7O3
Molecular Weight323.36 g/mol
Exact Mass323.17
IUPAC Name(2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
SMILESNCCCNC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H21N7O3/c14-2-1-3-16-4-7-9(21)10(22)13(23-7)20-6-19-8-11(15)17-5-18-12(8)20/h5-7,9-10,13,16,21-22H,1-4,14H2,(H2,15,17,18)/t7-,9-,10-,13?/m1/s1
InChIKeyMSHFOWYMHIZSJV-RJNFYWFKSA-N
XLogP-2.03
TPSA157.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 5-2.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol
CID 46876256
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(3-hydroxyprop-2-enylamino)methyl]oxolane-3,4-diol
CID 70504483
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 14558343
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 118725245
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (CID 46876263) is (2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is NCCCNC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The InChIKey is MSHFOWYMHIZSJV-RJNFYWFKSA-N. The full InChI is InChI=1S/C13H21N7O3/c14-2-1-3-16-4-7-9(21)10(22)13(23-7)20-6-19-8-11(15)17-5-18-12(8)20/h5-7,9-10,13,16,21-22H,1-4,14H2,(H2,15,17,18)/t7-,9-,10-,13?/m1/s1.
What are the key properties of (2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
(2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol has a molecular weight of 323.36 g/mol, XLogP of -2.03, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 46876263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).