bis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium

C26H38N12O5P+ — CID 68980854

IUPACbis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium
SMILESCC(C)Nc1nc(N)nc2c1ncn2CC1(OCO[P+](=O)OCOC2(Cn3cnc4c(NC(C)C)nc(N)nc43)CC2)CC1
InChIInChI=1S/C26H38N12O5P/c1-15(2)31-19-17-21(35-23(27)33-19)37(11-29-17)9-25(5-6-25)40-13-42-44(39)43-14-41-26(7-8-26)10-38-12-30-18-20(32-16(3)4)34-24(28)36-22(18)38/h11-12,15-16H,5-10,13-14H2,1-4H3,(H3,27,31,33,35)(H3,28,32,34,36)/q+1
InChIKeyIJZYMXSCWFNTAW-UHFFFAOYSA-N
MW629.64 g/mol
LogP3.18
Rot. Bonds16

About bis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium

bis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium (PubChem CID 68980854) has the molecular formula C26H38N12O5P+ and a molecular weight of 629.64 g/mol. Its IUPAC name is bis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium
PubChem CID68980854
Molecular FormulaC26H38N12O5P+
Molecular Weight629.64 g/mol
Exact Mass629.28
IUPAC Namebis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium
SMILESCC(C)Nc1nc(N)nc2c1ncn2CC1(OCO[P+](=O)OCOC2(Cn3cnc4c(NC(C)C)nc(N)nc43)CC2)CC1
InChIInChI=1S/C26H38N12O5P/c1-15(2)31-19-17-21(35-23(27)33-19)37(11-29-17)9-25(5-6-25)40-13-42-44(39)43-14-41-26(7-8-26)10-38-12-30-18-20(32-16(3)4)34-24(28)36-22(18)38/h11-12,15-16H,5-10,13-14H2,1-4H3,(H3,27,31,33,35)(H3,28,32,34,36)/q+1
InChIKeyIJZYMXSCWFNTAW-UHFFFAOYSA-N
XLogP3.18
TPSA217.29 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium?
The IUPAC name of bis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium (CID 68980854) is bis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium.
What is the SMILES notation for bis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium?
The canonical SMILES for bis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium is CC(C)Nc1nc(N)nc2c1ncn2CC1(OCO[P+](=O)OCOC2(Cn3cnc4c(NC(C)C)nc(N)nc43)CC2)CC1.
What is the InChIKey of bis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium?
The InChIKey is IJZYMXSCWFNTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N12O5P/c1-15(2)31-19-17-21(35-23(27)33-19)37(11-29-17)9-25(5-6-25)40-13-42-44(39)43-14-41-26(7-8-26)10-38-12-30-18-20(32-16(3)4)34-24(28)36-22(18)38/h11-12,15-16H,5-10,13-14H2,1-4H3,(H3,27,31,33,35)(H3,28,32,34,36)/q+1.
What are the key properties of bis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium?
bis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium has a molecular weight of 629.64 g/mol, XLogP of 3.18, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethoxy]-oxophosphanium is sourced from PubChem (CID 68980854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).